(4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

C21H20N2O2S — CID 57391071

IUPAC(4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](c2ccccc2)[C@H]1[C@H](O)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C21H20N2O2S/c1-23-19(24)12-16(14-6-3-2-4-7-14)20(23)21(25)18-10-9-17(26-18)15-8-5-11-22-13-15/h2-11,13,16,20-21,25H,12H2,1H3/t16-,20-,21+/m0/s1
InChIKeyGGJVIKJRBHCNKM-ORYQWCPZSA-N
MW364.47 g/mol
LogP3.86
Rot. Bonds4

About (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

(4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 57391071) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID57391071
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@@H](c2ccccc2)[C@H]1[C@H](O)c1ccc(-c2cccnc2)s1
InChIInChI=1S/C21H20N2O2S/c1-23-19(24)12-16(14-6-3-2-4-7-14)20(23)21(25)18-10-9-17(26-18)15-8-5-11-22-13-15/h2-11,13,16,20-21,25H,12H2,1H3/t16-,20-,21+/m0/s1
InChIKeyGGJVIKJRBHCNKM-ORYQWCPZSA-N
XLogP3.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 57391071) is (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)C[C@@H](c2ccccc2)[C@H]1[C@H](O)c1ccc(-c2cccnc2)s1.
What is the InChIKey of (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is GGJVIKJRBHCNKM-ORYQWCPZSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-23-19(24)12-16(14-6-3-2-4-7-14)20(23)21(25)18-10-9-17(26-18)15-8-5-11-22-13-15/h2-11,13,16,20-21,25H,12H2,1H3/t16-,20-,21+/m0/s1.
What are the key properties of (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 364.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(S)-hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 57391071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).