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

C39H35N3O3S — CID 22189713

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

N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189713) has the molecular formula C39H35N3O3S and a molecular weight of 625.79 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22189713
• Molecular Formula: C39H35N3O3S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.24
• IUPAC Name: N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C39H35N3O3S/c1-26-18-23-34(28(3)24-26)41-39(45)36(29-13-6-4-7-14-29)46-33-21-19-32(20-22-33)40-38(44)35(25-31-17-11-10-12-27(31)2)42-37(43)30-15-8-5-9-16-30/h4-25,36H,1-3H3,(H,40,44)(H,41,45)(H,42,43)/b35-25-
• InChIKey: BRMFBVKXBYVEAS-CKWSZQMZSA-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-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189713) is N-[(Z)-3-[4-[2-(2,4-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-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)c2ccccc2)c(C)c1.

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

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

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

N-[(Z)-3-[4-[2-(2,4-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-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).