N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C40H36N4O5S — CID 19309903

About N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309903) has the molecular formula C40H36N4O5S and a molecular weight of 684.82 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309903
• Molecular Formula: C40H36N4O5S
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.24
• IUPAC Name: N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2)c1
• InChI: InChI=1S/C40H36N4O5S/c1-3-49-36-20-11-10-17-30(36)25-35(44-38(46)29-15-8-5-9-16-29)39(47)43-33-18-12-19-34(26-33)50-37(28-13-6-4-7-14-28)40(48)42-32-23-21-31(22-24-32)41-27(2)45/h4-26,37H,3H2,1-2H3,(H,41,45)(H,42,48)(H,43,47)(H,44,46)/b35-25+
• InChIKey: QGDGLMJUHXRVRR-KVQDIILNSA-N
• XLogP: 7.93
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309903) is N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc(NC(C)=O)cc2)c2ccccc2)c1.

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

The InChIKey is QGDGLMJUHXRVRR-KVQDIILNSA-N. The full InChI is InChI=1S/C40H36N4O5S/c1-3-49-36-20-11-10-17-30(36)25-35(44-38(46)29-15-8-5-9-16-29)39(47)43-33-18-12-19-34(26-33)50-37(28-13-6-4-7-14-28)40(48)42-32-23-21-31(22-24-32)41-27(2)45/h4-26,37H,3H2,1-2H3,(H,41,45)(H,42,48)(H,43,47)(H,44,46)/b35-25+.

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

N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 684.82 g/mol, XLogP of 7.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).