N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C39H35N3O7S — CID 19315639

About N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315639) has the molecular formula C39H35N3O7S and a molecular weight of 689.79 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315639
• Molecular Formula: C39H35N3O7S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.22
• IUPAC Name: N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(O)cc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C39H35N3O7S/c1-47-30-19-20-32(35(24-30)49-3)41-39(46)36(25-11-6-4-7-12-25)50-31-16-10-15-28(22-31)40-38(45)33(42-37(44)26-13-8-5-9-14-26)21-27-17-18-29(43)23-34(27)48-2/h4-24,36,43H,1-3H3,(H,40,45)(H,41,46)(H,42,44)/b33-21+
• InChIKey: RQHCKUQFGYONQM-QNKGDIEWSA-N
• XLogP: 7.30
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315639) is N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(O)cc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)c(OC)c1.

What is the InChIKey of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RQHCKUQFGYONQM-QNKGDIEWSA-N. The full InChI is InChI=1S/C39H35N3O7S/c1-47-30-19-20-32(35(24-30)49-3)41-39(46)36(25-11-6-4-7-12-25)50-31-16-10-15-28(22-31)40-38(45)33(42-37(44)26-13-8-5-9-14-26)21-27-17-18-29(43)23-34(27)48-2/h4-24,36,43H,1-3H3,(H,40,45)(H,41,46)(H,42,44)/b33-21+.

What are the key properties of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 689.79 g/mol, XLogP of 7.30, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).