N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C39H34ClN3O4S — CID 22187185

About N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187185) has the molecular formula C39H34ClN3O4S and a molecular weight of 676.24 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187185
• Molecular Formula: C39H34ClN3O4S
• Molecular Weight: 676.24 g/mol
• Exact Mass: 675.20
• IUPAC Name: N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1
• InChI: InChI=1S/C39H34ClN3O4S/c1-3-47-35-17-11-10-16-29(35)24-34(43-37(44)28-14-8-5-9-15-28)38(45)41-30-20-22-32(23-21-30)48-36(27-12-6-4-7-13-27)39(46)42-31-19-18-26(2)33(40)25-31/h4-25,36H,3H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b34-24-
• InChIKey: UGMLIPHXMQBLEH-BCJTWVECSA-N
• XLogP: 8.93
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.24
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187185) is N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1.

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

The InChIKey is UGMLIPHXMQBLEH-BCJTWVECSA-N. The full InChI is InChI=1S/C39H34ClN3O4S/c1-3-47-35-17-11-10-16-29(35)24-34(43-37(44)28-14-8-5-9-15-28)38(45)41-30-20-22-32(23-21-30)48-36(27-12-6-4-7-13-27)39(46)42-31-19-18-26(2)33(40)25-31/h4-25,36H,3H2,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b34-24-.

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

N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 676.24 g/mol, XLogP of 8.93, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).