N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C40H35N3O6S — CID 19307571

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

N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307571) has the molecular formula C40H35N3O6S and a molecular weight of 685.80 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307571
• Molecular Formula: C40H35N3O6S
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.22
• IUPAC Name: N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C(C)=O)cc3)c3ccccc3)c2)c1OC
• InChI: InChI=1S/C40H35N3O6S/c1-26(44)27-20-22-31(23-21-27)41-40(47)37(28-12-6-4-7-13-28)50-33-18-11-17-32(25-33)42-39(46)34(43-38(45)29-14-8-5-9-15-29)24-30-16-10-19-35(48-2)36(30)49-3/h4-25,37H,1-3H3,(H,41,47)(H,42,46)(H,43,45)/b34-24+
• InChIKey: HWJQUWCXONSTBF-JGRMKTMXSA-N
• XLogP: 7.79
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
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-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307571) is N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C(C)=O)cc3)c3ccccc3)c2)c1OC.

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

The InChIKey is HWJQUWCXONSTBF-JGRMKTMXSA-N. The full InChI is InChI=1S/C40H35N3O6S/c1-26(44)27-20-22-31(23-21-27)41-40(47)37(28-12-6-4-7-13-28)50-33-18-11-17-32(25-33)42-39(46)34(43-38(45)29-14-8-5-9-15-29)24-30-16-10-19-35(48-2)36(30)49-3/h4-25,37H,1-3H3,(H,41,47)(H,42,46)(H,43,45)/b34-24+.

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

N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 685.80 g/mol, XLogP of 7.79, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).