(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C17H17NO3S — CID 10543362

IUPAC(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@H]2Sc3ccc(C)cc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C17H17NO3S/c1-10-3-8-14-13(9-10)18-17(20)15(19)16(22-14)11-4-6-12(21-2)7-5-11/h3-9,15-16,19H,1-2H3,(H,18,20)/t15-,16+/m0/s1
InChIKeyWSOVJCLBQSNQSO-JKSUJKDBSA-N
MW315.39 g/mol
LogP3.15
Rot. Bonds2

About (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 10543362) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID10543362
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCOc1ccc([C@H]2Sc3ccc(C)cc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C17H17NO3S/c1-10-3-8-14-13(9-10)18-17(20)15(19)16(22-14)11-4-6-12(21-2)7-5-11/h3-9,15-16,19H,1-2H3,(H,18,20)/t15-,16+/m0/s1
InChIKeyWSOVJCLBQSNQSO-JKSUJKDBSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10828015
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-8-(3-methylphenoxy)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 15687431
(2R,3R)-3-hydroxy-8-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10566075
(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10519273
(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
CID 18606605
(2S,3S)-3-hydroxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70494662
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-6-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10567351
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
6,9-dichloro-3-hydroxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10571169
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 10543362) is (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is COc1ccc([C@H]2Sc3ccc(C)cc3NC(=O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is WSOVJCLBQSNQSO-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-10-3-8-14-13(9-10)18-17(20)15(19)16(22-14)11-4-6-12(21-2)7-5-11/h3-9,15-16,19H,1-2H3,(H,18,20)/t15-,16+/m0/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 315.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-2-(4-methoxyphenyl)-7-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10543362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).