N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C28H25N3O4S — CID 55613841

About N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 55613841) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 55613841
• Molecular Formula: C28H25N3O4S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
• SMILES: Cc1ccc(N2C(=O)CC(C(=O)NCc3cccc(NC(=O)c4ccco4)c3)C2c2cccs2)cc1
• InChI: InChI=1S/C28H25N3O4S/c1-18-9-11-21(12-10-18)31-25(32)16-22(26(31)24-8-4-14-36-24)27(33)29-17-19-5-2-6-20(15-19)30-28(34)23-7-3-13-35-23/h2-15,22,26H,16-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: CLAUIDUQVMTBJQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 55613841) is N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)CC(C(=O)NCc3cccc(NC(=O)c4ccco4)c3)C2c2cccs2)cc1.

What is the InChIKey of N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?

The InChIKey is CLAUIDUQVMTBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-18-9-11-21(12-10-18)31-25(32)16-22(26(31)24-8-4-14-36-24)27(33)29-17-19-5-2-6-20(15-19)30-28(34)23-7-3-13-35-23/h2-15,22,26H,16-17H2,1H3,(H,29,33)(H,30,34).

What are the key properties of N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?

N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 55613841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).