(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one

C17H17NO3S — CID 51057199

IUPAC(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C17H17NO3S/c1-18-13-5-3-4-6-14(13)22-16(15(19)17(18)20)11-7-9-12(21-2)10-8-11/h3-10,15-16,19H,1-2H3/t15-,16+/m1/s1
InChIKeyNNQTYNRAPARTCX-CVEARBPZSA-N
MW315.39 g/mol
LogP2.87
Rot. Bonds2

About (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one

(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 51057199) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID51057199
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3N(C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C17H17NO3S/c1-18-13-5-3-4-6-14(13)22-16(15(19)17(18)20)11-7-9-12(21-2)10-8-11/h3-10,15-16,19H,1-2H3/t15-,16+/m1/s1
InChIKeyNNQTYNRAPARTCX-CVEARBPZSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-4-methyl-1,4-benzothiazin-3-one
CID 14244691
N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]acetamide
CID 139754365
(2S,3S)-3-hydroxy-5-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139754382
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
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
(2S,3S)-5-(4,5-dihydro-1H-imidazol-2-ylmethyl)-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 18637839
(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-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride
CID 67937155
(2R,3R)-3-hydroxy-5-(2-hydroxy-1-pyrrolidin-3-ylpropyl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 70419350
(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
5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687452
(2R,3R)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687451

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 51057199) is (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is COc1ccc([C@@H]2Sc3ccccc3N(C)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is NNQTYNRAPARTCX-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-18-13-5-3-4-6-14(13)22-16(15(19)17(18)20)11-7-9-12(21-2)10-8-11/h3-10,15-16,19H,1-2H3/t15-,16+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one?
(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 315.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-methyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 51057199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).