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

C38H31Cl2N3O4S — CID 19307302

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

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307302) has the molecular formula C38H31Cl2N3O4S and a molecular weight of 696.66 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307302
• Molecular Formula: C38H31Cl2N3O4S
• Molecular Weight: 696.66 g/mol
• Exact Mass: 695.14
• IUPAC Name: N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C38H31Cl2N3O4S/c1-2-47-29-21-19-27(20-22-29)41-38(46)35(25-11-5-3-6-12-25)48-30-16-9-15-28(23-30)42-37(45)34(24-31-32(39)17-10-18-33(31)40)43-36(44)26-13-7-4-8-14-26/h3-24,35H,2H2,1H3,(H,41,46)(H,42,45)(H,43,44)/b34-24+
• InChIKey: GVXHRZKZRHQPBZ-JGRMKTMXSA-N
• XLogP: 9.27
• 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	696.66
LogP ≤ 5	9.27
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-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19307302) is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

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

The InChIKey is GVXHRZKZRHQPBZ-JGRMKTMXSA-N. The full InChI is InChI=1S/C38H31Cl2N3O4S/c1-2-47-29-21-19-27(20-22-29)41-38(46)35(25-11-5-3-6-12-25)48-30-16-9-15-28(23-30)42-37(45)34(24-31-32(39)17-10-18-33(31)40)43-36(44)26-13-7-4-8-14-26/h3-24,35H,2H2,1H3,(H,41,46)(H,42,45)(H,43,44)/b34-24+.

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

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 696.66 g/mol, XLogP of 9.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).