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Benzothiazepines

Aromatic organic heterocyclic compounds that consist of benzene fused with a thiazepine ring; thiazepines are substituted thiepins, with a nitrogen replacing a carbon in the seven-membered heterocyclic compound.
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1

(4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl)acetic acid, 97%, Thermo Scientific™

CAS: 17547-79-4 Formula molecolare: C11H11NO3S Molecular Weight (g/mol): 237.27 Numero MDL: MFCD01416244 InChI Key: VCSCQLDBPVHQPW-UHFFFAOYNA-N Sinonimo: 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid,benzo b perhydrothiazepin-4-one-3-acetic acid,4-oxo-3,5-dihydro-2h-1,5-benzothiazepin-3-yl acetic acid,1,5-benzothiazepine-3-aceticacid, 2,3,4,5-tetrahydro-4-oxo,2-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid,2-4-oxo-2h,3h,5h-benzo b 1,4-thiazepin-3-yl acetic acid,2-4-oxo-3,5-dihydro-2h-1,5-benzothiazepin-3-yl acetic acid,4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-acetic acid,4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid #,1,5-benzothiazepine-3-acetic acid, 2,3,4,5-tetrahydro-4-oxo PubChem CID: 580528 IUPAC Name: 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid SMILES: OC(=O)CC1CSC2=CC=CC=C2NC1=O

Sinonimo 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid,benzo b perhydrothiazepin-4-one-3-acetic acid,4-oxo-3,5-dihydro-2h-1,5-benzothiazepin-3-yl acetic acid,1,5-benzothiazepine-3-aceticacid, 2,3,4,5-tetrahydro-4-oxo,2-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid,2-4-oxo-2h,3h,5h-benzo b 1,4-thiazepin-3-yl acetic acid,2-4-oxo-3,5-dihydro-2h-1,5-benzothiazepin-3-yl acetic acid,4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-acetic acid,4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid #,1,5-benzothiazepine-3-acetic acid, 2,3,4,5-tetrahydro-4-oxo
Numero MDL MFCD01416244
PubChem CID 580528
Formula molecolare C11H11NO3S
CAS 17547-79-4
Molecular Weight (g/mol) 237.27
SMILES OC(=O)CC1CSC2=CC=CC=C2NC1=O
IUPAC Name 2-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)acetic acid
InChI Key VCSCQLDBPVHQPW-UHFFFAOYNA-N
3

Thermo Scientific Chemicals Diltiazem hydrochloride, 98%

CAS: 33286-22-5 Formula molecolare: C22H26N2O4S·HCl Molecular Weight (g/mol): 450.99 Numero MDL: MFCD00069252 InChI Key: HDRXZJPWHTXQRI-BHDTVMLSSA-N Sinonimo: diltiazem hydrochloride,diltiazem hcl,herbesser,dilzene,lacerol,masdil,tildiem,tiazac,mono-tildiem,bi-tildiem PubChem CID: 62920 ChEBI: CHEBI:645509 IUPAC Name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl

Sinonimo diltiazem hydrochloride,diltiazem hcl,herbesser,dilzene,lacerol,masdil,tildiem,tiazac,mono-tildiem,bi-tildiem
Numero MDL MFCD00069252
PubChem CID 62920
Formula molecolare C22H26N2O4S·HCl
CAS 33286-22-5
Molecular Weight (g/mol) 450.99
ChEBI CHEBI:645509
SMILES CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl
IUPAC Name [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
InChI Key HDRXZJPWHTXQRI-BHDTVMLSSA-N
4

Desacetyl Diltiazem-d4, TRC

CAS: 112259-40-2 Formula molecolare: C20H20D4N2O3S Molecular Weight (g/mol): 376.51 Sinonimo: (2S-cis)-5-[2-(Dimethylamino)ethyl-1,1,2,2-d4]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one SMILES: O[C@@H]1[C@H](C2=CC=C(OC)C=C2)SC3=C(C=CC=C3)N(C([2H])([2H])C([2H])([2H])N(C)C)C1=O

Sinonimo (2S-cis)-5-[2-(Dimethylamino)ethyl-1,1,2,2-d4]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
Formula molecolare C20H20D4N2O3S
CAS 112259-40-2
Molecular Weight (g/mol) 376.51
SMILES O[C@@H]1[C@H](C2=CC=C(OC)C=C2)SC3=C(C=CC=C3)N(C([2H])([2H])C([2H])([2H])N(C)C)C1=O
5

7-Hydroxy Quetiapine (1.0 mg/mL in Methanol), TRC

High-purity organic molecules and analytical standards, strategically delivered worldwide to empower innovation and commercial success.

6

Des[5-(2-dimethylamino)ethyl] Diltiazem, TRC

CAS: 87447-47-0 Formula molecolare: C18 H17 N O4 S Molecular Weight (g/mol): 343.4 Sinonimo: (2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate,Diltiazem Hydrochloride Imp. B (EP) IUPAC Name: [(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate SMILES: COc1ccc(cc1)[C@@H]2Sc3ccccc3NC(=O)[C@@H]2OC(=O)C

Sinonimo (2S,3S)-2-(4-Methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate,Diltiazem Hydrochloride Imp. B (EP)
Formula molecolare C18 H17 N O4 S
CAS 87447-47-0
Molecular Weight (g/mol) 343.4
SMILES COc1ccc(cc1)[C@@H]2Sc3ccccc3NC(=O)[C@@H]2OC(=O)C
IUPAC Name [(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate
7

N-Desmethyl Diltiazem Hydrochloride, TRC

CAS: 130606-60-9 Formula molecolare: C21 H24 N2 O4 S . Cl H Molecular Weight (g/mol): 436.95 Sinonimo: (2S,3S)-2-(4-Methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate Hydrochloride,Diltiazem Hydrochloride Imp. D (EP) as Hydrochloride,N-Desmethyl-diltiazem Hydrochloride IUPAC Name: [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride SMILES: Cl.CNCCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2ccccc12)c3ccc(OC)cc3

Sinonimo (2S,3S)-2-(4-Methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl Acetate Hydrochloride,Diltiazem Hydrochloride Imp. D (EP) as Hydrochloride,N-Desmethyl-diltiazem Hydrochloride
Formula molecolare C21 H24 N2 O4 S . Cl H
CAS 130606-60-9
Molecular Weight (g/mol) 436.95
SMILES Cl.CNCCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2ccccc12)c3ccc(OC)cc3
IUPAC Name [(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
8

Desacetyl Diltiazem, TRC

CAS: 42399-40-6 Formula molecolare: C20 H24 N2 O3 S Molecular Weight (g/mol): 372.48 Sinonimo: (2S,3S)-5-[2-(Dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one,Diltiazem Hydrochloride Imp. F (EP),Desacetyldiltiazem,1,5-Benzothiazepin-4(5H)-one, 5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S,3S)-,1,5-Benzothiazepin-4(5H)-one, 5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S-cis)-,(2S,3S)-5-[2-(Dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one,Deacetyl-d-diltiazem,Deacetyldiltiazem,Diltiazem-desacetyl IUPAC Name: (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one SMILES: COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2O

Sinonimo (2S,3S)-5-[2-(Dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one,Diltiazem Hydrochloride Imp. F (EP),Desacetyldiltiazem,1,5-Benzothiazepin-4(5H)-one, 5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S,3S)-,1,5-Benzothiazepin-4(5H)-one, 5-[2-(dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-, (2S-cis)-,(2S,3S)-5-[2-(Dimethylamino)ethyl]-2,3-dihydro-3-hydroxy-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one,Deacetyl-d-diltiazem,Deacetyldiltiazem,Diltiazem-desacetyl
Formula molecolare C20 H24 N2 O3 S
CAS 42399-40-6
Molecular Weight (g/mol) 372.48
SMILES COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2O
IUPAC Name (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
9

4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazineethanol, TRC

CAS: 329216-67-3 Formula molecolare: C19 H21 N3 O S Molecular Weight (g/mol): 339.45 Sinonimo: 1-Piperazineethanol, 4-dibenzo[b,f][1,4]thiazepin-11-yl-,4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazineethanol,2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethanol IUPAC Name: 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol SMILES: OCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24

Sinonimo 1-Piperazineethanol, 4-dibenzo[b,f][1,4]thiazepin-11-yl-,4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazineethanol,2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethanol
Formula molecolare C19 H21 N3 O S
CAS 329216-67-3
Molecular Weight (g/mol) 339.45
SMILES OCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24
IUPAC Name 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol
10

Quetiapine Hydroxy Impurity Dihydrochloride Salt, TRC

CAS: 329218-14-6 Formula molecolare: C19 H21 N3 O S . 2 Cl H Molecular Weight (g/mol): 412.38 Sinonimo: 1-Piperazineethanol, 4-dibenzo[b,f][1,4]thiazepin-11-yl-, hydrochloride (1:2),1-Piperazineethanol, 4-dibenzo[b,f][1,4]thiazepin-11-yl-, dihydrochloride (9CI),2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethanol dihydrochloride,Quetiapine Hydroxy Impurity Dihydrochloride Salt IUPAC Name: 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;dihydrochloride SMILES: Cl.Cl.OCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24

Sinonimo 1-Piperazineethanol, 4-dibenzo[b,f][1,4]thiazepin-11-yl-, hydrochloride (1:2),1-Piperazineethanol, 4-dibenzo[b,f][1,4]thiazepin-11-yl-, dihydrochloride (9CI),2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethanol dihydrochloride,Quetiapine Hydroxy Impurity Dihydrochloride Salt
Formula molecolare C19 H21 N3 O S . 2 Cl H
CAS 329218-14-6
Molecular Weight (g/mol) 412.38
SMILES Cl.Cl.OCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24
IUPAC Name 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;dihydrochloride
11

N-Des[2-(2-hydroxyethoxy)ethyl] Quetiapine Dihydrochloride, TRC

CAS: 111974-74-4 Formula molecolare: C17 H17 N3 S . 2 Cl H Molecular Weight (g/mol): 368.32 Sinonimo: 11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepine Dihydrochloride,Quetiapine Fumarate Imp. B (EP) as Dihydrochloride,Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, hydrochloride (1:2),Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, dihydrochloride (9CI),11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride,11-Piperazin-1-yl-dibenzo[b,f][1,4]thiazepine dihydrochloride,11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride,Norquetiapine dihydrochloride,N-Des[2-(2-hydroxyethoxy)ethyl]quetiapine dihydrochloride IUPAC Name: 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride SMILES: Cl.Cl.C1CN(CCN1)C2=Nc3ccccc3Sc4ccccc24

Sinonimo 11-(Piperazin-1-yl)dibenzo[b,f][1,4]thiazepine Dihydrochloride,Quetiapine Fumarate Imp. B (EP) as Dihydrochloride,Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, hydrochloride (1:2),Dibenzo[b,f][1,4]thiazepine, 11-(1-piperazinyl)-, dihydrochloride (9CI),11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride,11-Piperazin-1-yl-dibenzo[b,f][1,4]thiazepine dihydrochloride,11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride,Norquetiapine dihydrochloride,N-Des[2-(2-hydroxyethoxy)ethyl]quetiapine dihydrochloride
Formula molecolare C17 H17 N3 S . 2 Cl H
CAS 111974-74-4
Molecular Weight (g/mol) 368.32
SMILES Cl.Cl.C1CN(CCN1)C2=Nc3ccccc3Sc4ccccc24
IUPAC Name 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;dihydrochloride
12

3,5-dihydro-2H-1,5-benzothiazepin-4-one, TRC

CAS: 53454-43-6 Formula molecolare: C9H9NOS Molecular Weight (g/mol): 179.24 Sinonimo: 2,3,4,5-Tetrahydro-1,5-benzothiazepin-4-one IUPAC Name: 3,5-dihydro-2H-1,5-benzothiazepin-4-one SMILES: O=C1CCSc2ccccc2N1

Sinonimo 2,3,4,5-Tetrahydro-1,5-benzothiazepin-4-one
Formula molecolare C9H9NOS
CAS 53454-43-6
Molecular Weight (g/mol) 179.24
SMILES O=C1CCSc2ccccc2N1
IUPAC Name 3,5-dihydro-2H-1,5-benzothiazepin-4-one
13

7-Hydroxy Quetiapine, TRC

CAS: 139079-39-3 Formula molecolare: C21 H25 N3 O3 S Molecular Weight (g/mol): 399.51 Sinonimo: 7-Hydroxyquetiapine,Dibenzo[b,f][1,4]thiazepin-7-ol, 11-[4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]-,11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepin-7-ol,7-Hydroxyquetiapine,ICI 214227 IUPAC Name: 6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol SMILES: OCCOCCN1CCN(CC1)C2=Nc3ccc(O)cc3Sc4ccccc24

Sinonimo 7-Hydroxyquetiapine,Dibenzo[b,f][1,4]thiazepin-7-ol, 11-[4-[2-(2-hydroxyethoxy)ethyl]-1-piperazinyl]-,11-[4-[2-(2-Hydroxyethoxy)ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepin-7-ol,7-Hydroxyquetiapine,ICI 214227
Formula molecolare C21 H25 N3 O3 S
CAS 139079-39-3
Molecular Weight (g/mol) 399.51
SMILES OCCOCCN1CCN(CC1)C2=Nc3ccc(O)cc3Sc4ccccc24
IUPAC Name 6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol
14

2-[2-[2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethoxy]ethoxy]ethanol, TRC

CAS: 1356906-17-6 Formula molecolare: C25 H33 N3 O4 S Molecular Weight (g/mol): 471.612 Sinonimo: 2-[2-[2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethoxy]ethoxy]ethanol,Ethanol, 2-[2-[2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethoxy]ethoxy]-,Quetiapine Fumarate Imp. J (EP) IUPAC Name: 2-[2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethanol SMILES: OCCOCCOCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24

Sinonimo 2-[2-[2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethoxy]ethoxy]ethanol,Ethanol, 2-[2-[2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethoxy]ethoxy]-,Quetiapine Fumarate Imp. J (EP)
Formula molecolare C25 H33 N3 O4 S
CAS 1356906-17-6
Molecular Weight (g/mol) 471.612
SMILES OCCOCCOCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24
IUPAC Name 2-[2-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethanol
15

Dibenzo[b,f][1,4]thiazepine-11-[10H]one, TRC

CAS: 3159-07-7 Formula molecolare: C13 H9 N O S Molecular Weight (g/mol): 227.28 Sinonimo: Dibenzo[b,f][1,4]thiazepin-11(10H)-one,Quetiapine Fumarate Imp. G (EP) IUPAC Name: 5H-benzo[b][1,4]benzothiazepin-6-one SMILES: O=C1Nc2ccccc2Sc3ccccc13

Sinonimo Dibenzo[b,f][1,4]thiazepin-11(10H)-one,Quetiapine Fumarate Imp. G (EP)
Formula molecolare C13 H9 N O S
CAS 3159-07-7
Molecular Weight (g/mol) 227.28
SMILES O=C1Nc2ccccc2Sc3ccccc13
IUPAC Name 5H-benzo[b][1,4]benzothiazepin-6-one