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

C39H34ClN3O3S — CID 21384519

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

N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384519) has the molecular formula C39H34ClN3O3S and a molecular weight of 660.24 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21384519
• Molecular Formula: C39H34ClN3O3S
• Molecular Weight: 660.24 g/mol
• Exact Mass: 659.20
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCc1cccc(C)c1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C39H34ClN3O3S/c1-3-28-16-10-11-26(2)35(28)43-39(46)36(29-12-6-4-7-13-29)47-33-23-21-32(22-24-33)41-38(45)34(25-27-17-19-31(40)20-18-27)42-37(44)30-14-8-5-9-15-30/h4-25,36H,3H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/b34-25-
• InChIKey: CEVPQEXYLWSLLK-NQUVTRGKSA-N
• XLogP: 9.09
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.24
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21384519) is N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCc1cccc(C)c1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is CEVPQEXYLWSLLK-NQUVTRGKSA-N. The full InChI is InChI=1S/C39H34ClN3O3S/c1-3-28-16-10-11-26(2)35(28)43-39(46)36(29-12-6-4-7-13-29)47-33-23-21-32(22-24-33)41-38(45)34(25-27-17-19-31(40)20-18-27)42-37(44)30-14-8-5-9-15-30/h4-25,36H,3H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/b34-25-.

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

N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 660.24 g/mol, XLogP of 9.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).