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

C22H21N3O3S — CID 86974222

IUPAC1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CC(C(=O)NCc3ccc(=O)[nH]c3)C2c2cccs2)cc1
InChIInChI=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)
InChIKeyBEMPXTWNYYTUIH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.16
Rot. Bonds5

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 Name1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID86974222
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CC(C(=O)NCc3ccc(=O)[nH]c3)C2c2cccs2)cc1
InChIInChI=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)
InChIKeyBEMPXTWNYYTUIH-UHFFFAOYSA-N
XLogP3.16
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).