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

C38H33N3O5S — CID 19309308

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

N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309308) has the molecular formula C38H33N3O5S and a molecular weight of 643.77 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309308
• Molecular Formula: C38H33N3O5S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.21
• IUPAC Name: N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)c1
• InChI: InChI=1S/C38H33N3O5S/c1-45-31-20-11-18-29(24-31)40-38(44)35(26-13-5-3-6-14-26)47-32-21-12-19-30(25-32)39-37(43)33(23-28-17-9-10-22-34(28)46-2)41-36(42)27-15-7-4-8-16-27/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b33-23+
• InChIKey: HQVRGXYKONVHJO-GZZLJNBRSA-N
• XLogP: 7.59
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	7.59
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-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309308) is N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)c2)c2ccccc2)c1.

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

The InChIKey is HQVRGXYKONVHJO-GZZLJNBRSA-N. The full InChI is InChI=1S/C38H33N3O5S/c1-45-31-20-11-18-29(24-31)40-38(44)35(26-13-5-3-6-14-26)47-32-21-12-19-30(25-32)39-37(43)33(23-28-17-9-10-22-34(28)46-2)41-36(42)27-15-7-4-8-16-27/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b33-23+.

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

N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 643.77 g/mol, XLogP of 7.59, 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-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).