4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C25H26N2O2S — CID 133201596

About 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 133201596) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 133201596
• Molecular Formula: C25H26N2O2S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.17
• IUPAC Name: 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1)c1ccccc1C
• InChI: InChI=1S/C25H26N2O2S/c1-4-22(21-10-6-5-8-18(21)3)26-25(29)23(16-20-9-7-15-30-20)27-24(28)19-13-11-17(2)12-14-19/h5-16,22H,4H2,1-3H3,(H,26,29)(H,27,28)/b23-16-
• InChIKey: OCWGWAUPMBSMKE-KQWNVCNZSA-N
• XLogP: 5.40
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 133201596) is 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCC(NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1)c1ccccc1C.

What is the InChIKey of 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is OCWGWAUPMBSMKE-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-4-22(21-10-6-5-8-18(21)3)26-25(29)23(16-20-9-7-15-30-20)27-24(28)19-13-11-17(2)12-14-19/h5-16,22H,4H2,1-3H3,(H,26,29)(H,27,28)/b23-16-.

What are the key properties of 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 418.56 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 133201596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).