5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one

C26H28N2O4S — CID 15687452

IUPAC5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3cc(Oc4ccccc4)ccc3N(CCN(C)C)C(=O)C2O)cc1
InChIInChI=1S/C26H28N2O4S/c1-27(2)15-16-28-22-14-13-21(32-20-7-5-4-6-8-20)17-23(22)33-25(24(29)26(28)30)18-9-11-19(31-3)12-10-18/h4-14,17,24-25,29H,15-16H2,1-3H3
InChIKeyCQOPGCPCUXWXOO-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.59
Rot. Bonds7

About 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one

5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 15687452) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID15687452
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc(C2Sc3cc(Oc4ccccc4)ccc3N(CCN(C)C)C(=O)C2O)cc1
InChIInChI=1S/C26H28N2O4S/c1-27(2)15-16-28-22-14-13-21(32-20-7-5-4-6-8-20)17-23(22)33-25(24(29)26(28)30)18-9-11-19(31-3)12-10-18/h4-14,17,24-25,29H,15-16H2,1-3H3
InChIKeyCQOPGCPCUXWXOO-UHFFFAOYSA-N
XLogP4.59
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687451
(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70510120
(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 10504268
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;hydrochloride
CID 18606604
(2R,3R)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;perchloric acid
CID 18602484
acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67938667
(E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70453374
2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide
CID 139738751
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-9-phenylmethoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 76753630
tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
CID 18602490
(2R,3R)-8-chloro-5-[2-(dimethylamino)ethyl]-3-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70453277
[(2R,3R)-5-[2-(dimethylamino)ethyl]-8-methoxy-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10812462

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one (CID 15687452) is 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc(C2Sc3cc(Oc4ccccc4)ccc3N(CCN(C)C)C(=O)C2O)cc1.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is CQOPGCPCUXWXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-27(2)15-16-28-22-14-13-21(32-20-7-5-4-6-8-20)17-23(22)33-25(24(29)26(28)30)18-9-11-19(31-3)12-10-18/h4-14,17,24-25,29H,15-16H2,1-3H3.
What are the key properties of 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 464.59 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 15687452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).