N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C39H35N3O5S — CID 19310172

About N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310172) has the molecular formula C39H35N3O5S and a molecular weight of 657.79 g/mol. Its IUPAC name is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19310172
• Molecular Formula: C39H35N3O5S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.23
• IUPAC Name: N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc(OC)c3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C39H35N3O5S/c1-3-47-32-22-20-27(21-23-32)24-35(42-37(43)29-14-8-5-9-15-29)38(44)40-31-17-11-19-34(26-31)48-36(28-12-6-4-7-13-28)39(45)41-30-16-10-18-33(25-30)46-2/h4-26,36H,3H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b35-24+
• InChIKey: PFMXUOXGRNZOMG-JWHWKPFMSA-N
• XLogP: 7.98
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	7.98
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-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19310172) is N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc(OC)c3)c3ccccc3)c2)cc1.

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

The InChIKey is PFMXUOXGRNZOMG-JWHWKPFMSA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-3-47-32-22-20-27(21-23-32)24-35(42-37(43)29-14-8-5-9-15-29)38(44)40-31-17-11-19-34(26-31)48-36(28-12-6-4-7-13-28)39(45)41-30-16-10-18-33(25-30)46-2/h4-26,36H,3H2,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b35-24+.

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

N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 657.79 g/mol, XLogP of 7.98, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).