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

C34H33N3O3S — CID 19313104

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

N-[(Z)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313104) has the molecular formula C34H33N3O3S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313104
• Molecular Formula: C34H33N3O3S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.22
• IUPAC Name: N-[(Z)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)c2)cc1C
• InChI: InChI=1S/C34H33N3O3S/c1-22-17-18-29(19-24(22)3)35-32(38)25(4)41-30-16-10-15-28(21-30)36-34(40)31(20-27-14-9-8-11-23(27)2)37-33(39)26-12-6-5-7-13-26/h5-21,25H,1-4H3,(H,35,38)(H,36,40)(H,37,39)/b31-20-
• InChIKey: BOEJRXMWWFJMMG-GTWSWNCMSA-N
• XLogP: 7.14
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	7.14
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-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313104) is N-[(Z)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

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

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

The InChIKey is BOEJRXMWWFJMMG-GTWSWNCMSA-N. The full InChI is InChI=1S/C34H33N3O3S/c1-22-17-18-29(19-24(22)3)35-32(38)25(4)41-30-16-10-15-28(21-30)36-34(40)31(20-27-14-9-8-11-23(27)2)37-33(39)26-12-6-5-7-13-26/h5-21,25H,1-4H3,(H,35,38)(H,36,40)(H,37,39)/b31-20-.

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

N-[(Z)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 563.72 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).