(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C18H19NO2S — CID 10519273

IUPAC(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccc([C@H]2Sc3cc(C)c(C)cc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C18H19NO2S/c1-10-4-6-13(7-5-10)17-16(20)18(21)19-14-8-11(2)12(3)9-15(14)22-17/h4-9,16-17,20H,1-3H3,(H,19,21)/t16-,17+/m0/s1
InChIKeyTYEDWQFBLXQOAA-DLBZAZTESA-N
MW313.42 g/mol
LogP3.76
Rot. Bonds1

About (2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 10519273) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID10519273
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccc([C@H]2Sc3cc(C)c(C)cc3NC(=O)[C@H]2O)cc1
InChIInChI=1S/C18H19NO2S/c1-10-4-6-13(7-5-10)17-16(20)18(21)19-14-8-11(2)12(3)9-15(14)22-17/h4-9,16-17,20H,1-3H3,(H,19,21)/t16-,17+/m0/s1
InChIKeyTYEDWQFBLXQOAA-DLBZAZTESA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.76
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-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of (2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 10519273) is (2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for (2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for (2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is Cc1ccc([C@H]2Sc3cc(C)c(C)cc3NC(=O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is TYEDWQFBLXQOAA-DLBZAZTESA-N. The full InChI is InChI=1S/C18H19NO2S/c1-10-4-6-13(7-5-10)17-16(20)18(21)19-14-8-11(2)12(3)9-15(14)22-17/h4-9,16-17,20H,1-3H3,(H,19,21)/t16-,17+/m0/s1.
What are the key properties of (2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
(2R,3R)-3-hydroxy-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 313.42 g/mol, XLogP of 3.76, 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-7,8-dimethyl-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 10519273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).