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

C38H32ClN3O5S — CID 19307833

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

N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307833) has the molecular formula C38H32ClN3O5S and a molecular weight of 678.21 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307833
• Molecular Formula: C38H32ClN3O5S
• Molecular Weight: 678.21 g/mol
• Exact Mass: 677.18
• IUPAC Name: N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3Cl)c3ccccc3)c2)c(OC)c1
• InChI: InChI=1S/C38H32ClN3O5S/c1-46-29-21-20-27(34(24-29)47-2)22-33(42-36(43)26-14-7-4-8-15-26)37(44)40-28-16-11-17-30(23-28)48-35(25-12-5-3-6-13-25)38(45)41-32-19-10-9-18-31(32)39/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b33-22+
• InChIKey: PAAPRGPOUYYHMP-STKMKYKTSA-N
• XLogP: 8.24
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.21
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
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-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307833) is N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3Cl)c3ccccc3)c2)c(OC)c1.

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

The InChIKey is PAAPRGPOUYYHMP-STKMKYKTSA-N. The full InChI is InChI=1S/C38H32ClN3O5S/c1-46-29-21-20-27(34(24-29)47-2)22-33(42-36(43)26-14-7-4-8-15-26)37(44)40-28-16-11-17-30(23-28)48-35(25-12-5-3-6-13-25)38(45)41-32-19-10-9-18-31(32)39/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b33-22+.

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

N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 678.21 g/mol, XLogP of 8.24, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).