(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one

C27H30N2O3S — CID 10504268

IUPAC(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3cc(C)ccc3N(CCN(C)Cc3ccccc3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C27H30N2O3S/c1-19-9-14-23-24(17-19)33-26(21-10-12-22(32-3)13-11-21)25(30)27(31)29(23)16-15-28(2)18-20-7-5-4-6-8-20/h4-14,17,25-26,30H,15-16,18H2,1-3H3/t25-,26+/m1/s1
InChIKeyXTZUIQAVQFJQLQ-FTJBHMTQSA-N
MW462.62 g/mol
LogP4.68
Rot. Bonds7

About (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 10504268) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID10504268
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3cc(C)ccc3N(CCN(C)Cc3ccccc3)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C27H30N2O3S/c1-19-9-14-23-24(17-19)33-26(21-10-12-22(32-3)13-11-21)25(30)27(31)29(23)16-15-28(2)18-20-7-5-4-6-8-20/h4-14,17,25-26,30H,15-16,18H2,1-3H3/t25-,26+/m1/s1
InChIKeyXTZUIQAVQFJQLQ-FTJBHMTQSA-N
XLogP4.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10767858
(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
(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 10007940
(2R,3R)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687451
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687452
3-hydroxy-2-(4-methoxyphenyl)-8-methyl-5-[2-(methylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 23318082
(2S,3S)-8-chloro-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70510120
(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride
CID 67937155
(2S,3S)-5-[2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67937207
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
benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
CID 10719869
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (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) is (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3cc(C)ccc3N(CCN(C)Cc3ccccc3)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is XTZUIQAVQFJQLQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-19-9-14-23-24(17-19)33-26(21-10-12-22(32-3)13-11-21)25(30)27(31)29(23)16-15-28(2)18-20-7-5-4-6-8-20/h4-14,17,25-26,30H,15-16,18H2,1-3H3/t25-,26+/m1/s1.
What are the key properties of (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 462.62 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10504268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).