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

C36H31N3O3S2 — CID 22188872

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

N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188872) has the molecular formula C36H31N3O3S2 and a molecular weight of 617.80 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22188872
• Molecular Formula: C36H31N3O3S2
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.18
• IUPAC Name: N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c2ccccc2)c1C
• InChI: InChI=1S/C36H31N3O3S2/c1-24-10-9-15-31(25(24)2)38-36(42)33(27-11-5-3-6-12-27)44-30-18-16-29(17-19-30)37-35(41)32(22-26-20-21-43-23-26)39-34(40)28-13-7-4-8-14-28/h3-23,33H,1-2H3,(H,37,41)(H,38,42)(H,39,40)/b32-22-
• InChIKey: GMBAYMCLIQCFOG-JDCMOKTRSA-N
• XLogP: 8.25
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22188872) is N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c2ccccc2)c1C.

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

The InChIKey is GMBAYMCLIQCFOG-JDCMOKTRSA-N. The full InChI is InChI=1S/C36H31N3O3S2/c1-24-10-9-15-31(25(24)2)38-36(42)33(27-11-5-3-6-12-27)44-30-18-16-29(17-19-30)37-35(41)32(22-26-20-21-43-23-26)39-34(40)28-13-7-4-8-14-28/h3-23,33H,1-2H3,(H,37,41)(H,38,42)(H,39,40)/b32-22-.

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

N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 617.80 g/mol, XLogP of 8.25, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).