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

C21H20N2O2S — CID 22677672

IUPAC5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)CC(c2ccccc2)C1C(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
InChIKeyGGJVIKJRBHCNKM-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.86
Rot. Bonds4

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

5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 22677672) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID22677672
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)CC(c2ccccc2)C1C(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
InChIKeyGGJVIKJRBHCNKM-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of 5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 22677672) is 5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for 5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for 5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)CC(c2ccccc2)C1C(O)c1ccc(-c2cccnc2)s1.
What is the InChIKey of 5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is GGJVIKJRBHCNKM-UHFFFAOYSA-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.
What are the key properties of 5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
5-[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 5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 22677672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).