N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C41H39N3O8S — CID 19314487

About N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314487) has the molecular formula C41H39N3O8S and a molecular weight of 733.84 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314487
• Molecular Formula: C41H39N3O8S
• Molecular Weight: 733.84 g/mol
• Exact Mass: 733.25
• IUPAC Name: N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)NC(=O)c3ccccc3)c2)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C41H39N3O8S/c1-48-30-19-20-32(34(25-30)49-2)43-41(47)38(27-13-8-6-9-14-27)53-31-18-12-17-29(24-31)42-40(46)33(44-39(45)28-15-10-7-11-16-28)21-26-22-35(50-3)37(52-5)36(23-26)51-4/h6-25,38H,1-5H3,(H,42,46)(H,43,47)(H,44,45)/b33-21+
• InChIKey: ABNFFFKXEYLGLZ-QNKGDIEWSA-N
• XLogP: 7.61
• TPSA: 133.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.84
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314487) is N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)NC(=O)c3ccccc3)c2)c2ccccc2)c(OC)c1.

What is the InChIKey of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is ABNFFFKXEYLGLZ-QNKGDIEWSA-N. The full InChI is InChI=1S/C41H39N3O8S/c1-48-30-19-20-32(34(25-30)49-2)43-41(47)38(27-13-8-6-9-14-27)53-31-18-12-17-29(24-31)42-40(46)33(44-39(45)28-15-10-7-11-16-28)21-26-22-35(50-3)37(52-5)36(23-26)51-4/h6-25,38H,1-5H3,(H,42,46)(H,43,47)(H,44,45)/b33-21+.

What are the key properties of N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 733.84 g/mol, XLogP of 7.61, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).