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

C39H35N3O3S — CID 19313320

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

N-[(Z)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313320) has the molecular formula C39H35N3O3S and a molecular weight of 625.79 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313320
• Molecular Formula: C39H35N3O3S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.24
• IUPAC Name: N-[(Z)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)c2ccccc2)cc1C
• InChI: InChI=1S/C39H35N3O3S/c1-26-21-22-33(23-28(26)3)41-39(45)36(29-14-6-4-7-15-29)46-34-20-12-19-32(25-34)40-38(44)35(24-31-18-11-10-13-27(31)2)42-37(43)30-16-8-5-9-17-30/h4-25,36H,1-3H3,(H,40,44)(H,41,45)(H,42,43)/b35-24-
• InChIKey: CTCCSERMMBJWDS-BGDIREAQSA-N
• XLogP: 8.49
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of N-[(Z)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313320) is N-[(Z)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)c2ccccc2)cc1C.

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

The InChIKey is CTCCSERMMBJWDS-BGDIREAQSA-N. The full InChI is InChI=1S/C39H35N3O3S/c1-26-21-22-33(23-28(26)3)41-39(45)36(29-14-6-4-7-15-29)46-34-20-12-19-32(25-34)40-38(44)35(24-31-18-11-10-13-27(31)2)42-37(43)30-16-8-5-9-17-30/h4-25,36H,1-3H3,(H,40,44)(H,41,45)(H,42,43)/b35-24-.

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

N-[(Z)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 625.79 g/mol, XLogP of 8.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).