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

C24H24N2O2S — CID 133219201

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

3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 133219201) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 133219201
• Molecular Formula: C24H24N2O2S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.16
• IUPAC Name: 3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)c1ccccc1
• InChI: InChI=1S/C24H24N2O2S/c1-3-21(18-10-5-4-6-11-18)25-24(28)22(16-20-13-8-14-29-20)26-23(27)19-12-7-9-17(2)15-19/h4-16,21H,3H2,1-2H3,(H,25,28)(H,26,27)/b22-16-
• InChIKey: WERIJDBYCZUPSP-JWGURIENSA-N
• XLogP: 5.09
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	5.09
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 3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of 3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 133219201) is 3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for 3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCC(NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)c1ccccc1.

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

The InChIKey is WERIJDBYCZUPSP-JWGURIENSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-3-21(18-10-5-4-6-11-18)25-24(28)22(16-20-13-8-14-29-20)26-23(27)19-12-7-9-17(2)15-19/h4-16,21H,3H2,1-2H3,(H,25,28)(H,26,27)/b22-16-.

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

3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 404.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 133219201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).