N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide

C24H28N2O2S — CID 5112379

About N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide

N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide (PubChem CID 5112379) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
• PubChem CID: 5112379
• Molecular Formula: C24H28N2O2S
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.19
• IUPAC Name: N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
• SMILES: Cc1ccc(C(=O)NC(=Cc2cccs2)C(=O)NCCC2=CCCCC2)cc1C
• InChI: InChI=1S/C24H28N2O2S/c1-17-10-11-20(15-18(17)2)23(27)26-22(16-21-9-6-14-29-21)24(28)25-13-12-19-7-4-3-5-8-19/h6-7,9-11,14-16H,3-5,8,12-13H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: IISKRGQKQINRGO-UHFFFAOYSA-N
• XLogP: 5.14
• 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	408.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?

The IUPAC name of N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide (CID 5112379) is N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide.

What is the SMILES notation for N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?

The canonical SMILES for N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=Cc2cccs2)C(=O)NCCC2=CCCCC2)cc1C.

What is the InChIKey of N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?

The InChIKey is IISKRGQKQINRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-17-10-11-20(15-18(17)2)23(27)26-22(16-21-9-6-14-29-21)24(28)25-13-12-19-7-4-3-5-8-19/h6-7,9-11,14-16H,3-5,8,12-13H2,1-2H3,(H,25,28)(H,26,27).

What are the key properties of N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?

N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide has a molecular weight of 408.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 5112379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).