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

C39H35N3O6S — CID 19315654

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

N-[(E)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315654) has the molecular formula C39H35N3O6S and a molecular weight of 673.79 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(4-ethoxyanilino)-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-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315654
• Molecular Formula: C39H35N3O6S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.22
• IUPAC Name: N-[(E)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(O)cc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C39H35N3O6S/c1-3-48-32-21-18-29(19-22-32)40-39(46)36(26-11-6-4-7-12-26)49-33-16-10-15-30(24-33)41-38(45)34(42-37(44)27-13-8-5-9-14-27)23-28-17-20-31(43)25-35(28)47-2/h4-25,36,43H,3H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)/b34-23+
• InChIKey: XKDADMZQHYGYTQ-PPFNPFNJSA-N
• XLogP: 7.68
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(4-ethoxyanilino)-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-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315654) is N-[(E)-3-[3-[2-(4-ethoxyanilino)-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-(4-ethoxyanilino)-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-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(O)cc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

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

The InChIKey is XKDADMZQHYGYTQ-PPFNPFNJSA-N. The full InChI is InChI=1S/C39H35N3O6S/c1-3-48-32-21-18-29(19-22-32)40-39(46)36(26-11-6-4-7-12-26)49-33-16-10-15-30(24-33)41-38(45)34(42-37(44)27-13-8-5-9-14-27)23-28-17-20-31(43)25-35(28)47-2/h4-25,36,43H,3H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)/b34-23+.

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

N-[(E)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 673.79 g/mol, XLogP of 7.68, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).