N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C41H39N3O5S — CID 19307870

About N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307870) has the molecular formula C41H39N3O5S and a molecular weight of 685.85 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307870
• Molecular Formula: C41H39N3O5S
• Molecular Weight: 685.85 g/mol
• Exact Mass: 685.26
• IUPAC Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCc1cccc(C)c1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C41H39N3O5S/c1-5-28-19-12-14-27(2)37(28)44-41(47)38(29-15-8-6-9-16-29)50-34-21-13-20-32(25-34)42-40(46)35(43-39(45)30-17-10-7-11-18-30)24-31-22-23-33(48-3)26-36(31)49-4/h6-26,38H,5H2,1-4H3,(H,42,46)(H,43,45)(H,44,47)/b35-24+
• InChIKey: ZBIGRIIOKIWNKR-JWHWKPFMSA-N
• XLogP: 8.46
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.85
LogP ≤ 5	8.46
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)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19307870) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCc1cccc(C)c1NC(=O)C(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2OC)NC(=O)c2ccccc2)c1)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZBIGRIIOKIWNKR-JWHWKPFMSA-N. The full InChI is InChI=1S/C41H39N3O5S/c1-5-28-19-12-14-27(2)37(28)44-41(47)38(29-15-8-6-9-16-29)50-34-21-13-20-32(25-34)42-40(46)35(43-39(45)30-17-10-7-11-18-30)24-31-22-23-33(48-3)26-36(31)49-4/h6-26,38H,5H2,1-4H3,(H,42,46)(H,43,45)(H,44,47)/b35-24+.

What are the key properties of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 685.85 g/mol, XLogP of 8.46, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).