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

C17H17NO2S — CID 10828015

IUPAC(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccc([C@H]2Sc3ccc(C)cc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C17H17NO2S/c1-10-3-6-12(7-4-10)16-15(19)17(20)18-13-9-11(2)5-8-14(13)21-16/h3-9,15-16,19H,1-2H3,(H,18,20)/t15-,16+/m0/s1
InChIKeyZHQXFTHACOABEO-JKSUJKDBSA-N
MW299.40 g/mol
LogP3.45
Rot. Bonds1

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

(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 10828015) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID10828015
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccc([C@H]2Sc3ccc(C)cc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C17H17NO2S/c1-10-3-6-12(7-4-10)16-15(19)17(20)18-13-9-11(2)5-8-14(13)21-16/h3-9,15-16,19H,1-2H3,(H,18,20)/t15-,16+/m0/s1
InChIKeyZHQXFTHACOABEO-JKSUJKDBSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 10828015) is (2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is Cc1ccc([C@H]2Sc3ccc(C)cc3NC(=O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is ZHQXFTHACOABEO-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-10-3-6-12(7-4-10)16-15(19)17(20)18-13-9-11(2)5-8-14(13)21-16/h3-9,15-16,19H,1-2H3,(H,18,20)/t15-,16+/m0/s1.
What are the key properties of (2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 299.40 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10828015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).