(2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C18H20N2O2S — CID 97457005

IUPAC(2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccs1
InChIInChI=1S/C18H20N2O2S/c1-12-6-3-4-7-13(12)11-19-18(22)14-10-16(21)20(2)17(14)15-8-5-9-23-15/h3-9,14,17H,10-11H2,1-2H3,(H,19,22)/t14-,17+/m1/s1
InChIKeySVPVPCLNUDZYOZ-PBHICJAKSA-N
MW328.44 g/mol
LogP2.89
Rot. Bonds4

About (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

(2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 97457005) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID97457005
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name(2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccs1
InChIInChI=1S/C18H20N2O2S/c1-12-6-3-4-7-13(12)11-19-18(22)14-10-16(21)20(2)17(14)15-8-5-9-23-15/h3-9,14,17H,10-11H2,1-2H3,(H,19,22)/t14-,17+/m1/s1
InChIKeySVPVPCLNUDZYOZ-PBHICJAKSA-N
XLogP2.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 97456988
4-[[[(2S,3S)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125151166
1-methyl-5-oxo-2-thiophen-2-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 91947429
N-cyclohexyl-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538079
1-methyl-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538089
(2R,3R)-N-[(2-chlorophenyl)methyl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxamide
CID 29130506
N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 47023701
(2R,3R)-1-methyl-N-(2-methylpropyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738303
(2S,3S)-1-methyl-N-(2-methylpropyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738302
2-[methyl-(1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl)amino]acetic acid
CID 119172352
2-[methyl-[(2S,3R)-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]acetic acid
CID 125154369
1-methyl-4-(piperidine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 75538102

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 97457005) is (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccs1.
What is the InChIKey of (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is SVPVPCLNUDZYOZ-PBHICJAKSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-12-6-3-4-7-13(12)11-19-18(22)14-10-16(21)20(2)17(14)15-8-5-9-23-15/h3-9,14,17H,10-11H2,1-2H3,(H,19,22)/t14-,17+/m1/s1.
What are the key properties of (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
(2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-methyl-N-[(2-methylphenyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 97457005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).