N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide

C23H22N2O2S — CID 100691754

About N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide

N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 100691754) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
• PubChem CID: 100691754
• Molecular Formula: C23H22N2O2S
• Molecular Weight: 390.51 g/mol
• Exact Mass: 390.14
• IUPAC Name: N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(C)c(C)c2)c1
• InChI: InChI=1S/C23H22N2O2S/c1-15-6-4-7-18(12-15)22(26)25-21(14-20-8-5-11-28-20)23(27)24-19-10-9-16(2)17(3)13-19/h4-14H,1-3H3,(H,24,27)(H,25,26)/b21-14-
• InChIKey: QKVVSHUUVWSVOR-STZFKDTASA-N
• XLogP: 5.08
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.51
LogP ≤ 5	5.08
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 N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

The IUPAC name of N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide (CID 100691754) is N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide.

What is the SMILES notation for N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

The canonical SMILES for N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(C)c(C)c2)c1.

What is the InChIKey of N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

The InChIKey is QKVVSHUUVWSVOR-STZFKDTASA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-15-6-4-7-18(12-15)22(26)25-21(14-20-8-5-11-28-20)23(27)24-19-10-9-16(2)17(3)13-19/h4-14H,1-3H3,(H,24,27)(H,25,26)/b21-14-.

What are the key properties of N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide?

N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 390.51 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100691754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).