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

C38H33N3O4S — CID 19313339

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

N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313339) has the molecular formula C38H33N3O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313339
• Molecular Formula: C38H33N3O4S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.22
• IUPAC Name: N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C/c2ccccc2C)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C38H33N3O4S/c1-26-14-9-10-19-29(26)24-33(41-36(42)28-17-7-4-8-18-28)37(43)39-30-20-13-21-31(25-30)46-35(27-15-5-3-6-16-27)38(44)40-32-22-11-12-23-34(32)45-2/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b33-24-
• InChIKey: JJZGKQRGYVXFKL-GIBOGKFOSA-N
• XLogP: 7.89
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	7.89
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-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313339) is N-[(Z)-3-[3-[2-(2-methoxyanilino)-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-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1NC(=O)C(Sc1cccc(NC(=O)/C(=C/c2ccccc2C)NC(=O)c2ccccc2)c1)c1ccccc1.

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

The InChIKey is JJZGKQRGYVXFKL-GIBOGKFOSA-N. The full InChI is InChI=1S/C38H33N3O4S/c1-26-14-9-10-19-29(26)24-33(41-36(42)28-17-7-4-8-18-28)37(43)39-30-20-13-21-31(25-30)46-35(27-15-5-3-6-16-27)38(44)40-32-22-11-12-23-34(32)45-2/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b33-24-.

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

N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 627.77 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).