1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide

C22H21N3O3S — CID 86974222

About 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide

1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 86974222) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 86974222
• Molecular Formula: C22H21N3O3S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.13
• IUPAC Name: 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
• SMILES: Cc1ccc(N2C(=O)CC(C(=O)NCc3ccc(=O)[nH]c3)C2c2cccs2)cc1
• InChI: InChI=1S/C22H21N3O3S/c1-14-4-7-16(8-5-14)25-20(27)11-17(21(25)18-3-2-10-29-18)22(28)24-13-15-6-9-19(26)23-12-15/h2-10,12,17,21H,11,13H2,1H3,(H,23,26)(H,24,28)
• InChIKey: BEMPXTWNYYTUIH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 82.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 86974222) is 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)CC(C(=O)NCc3ccc(=O)[nH]c3)C2c2cccs2)cc1.

What is the InChIKey of 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide?

The InChIKey is BEMPXTWNYYTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-4-7-16(8-5-14)25-20(27)11-17(21(25)18-3-2-10-29-18)22(28)24-13-15-6-9-19(26)23-12-15/h2-10,12,17,21H,11,13H2,1H3,(H,23,26)(H,24,28).

What are the key properties of 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide?

1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 86974222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).