N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C35H35N3O3S — CID 19313821

About N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313821) has the molecular formula C35H35N3O3S and a molecular weight of 577.75 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313821
• Molecular Formula: C35H35N3O3S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.24
• IUPAC Name: N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C35H35N3O3S/c1-5-32(35(41)37-30-16-9-11-24(3)25(30)4)42-29-15-10-14-28(22-29)36-34(40)31(21-26-19-17-23(2)18-20-26)38-33(39)27-12-7-6-8-13-27/h6-22,32H,5H2,1-4H3,(H,36,40)(H,37,41)(H,38,39)/b31-21+
• InChIKey: KQCJHBRGEIIXEH-NJZRLIGZSA-N
• XLogP: 7.53
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	7.53
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-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313821) is N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C)c1C.

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

The InChIKey is KQCJHBRGEIIXEH-NJZRLIGZSA-N. The full InChI is InChI=1S/C35H35N3O3S/c1-5-32(35(41)37-30-16-9-11-24(3)25(30)4)42-29-15-10-14-28(22-29)36-34(40)31(21-26-19-17-23(2)18-20-26)38-33(39)27-12-7-6-8-13-27/h6-22,32H,5H2,1-4H3,(H,36,40)(H,37,41)(H,38,39)/b31-21+.

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

N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 577.75 g/mol, XLogP of 7.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).