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

C38H31ClFN3O5S — CID 19305271

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

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305271) has the molecular formula C38H31ClFN3O5S and a molecular weight of 696.20 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305271
• Molecular Formula: C38H31ClFN3O5S
• Molecular Weight: 696.20 g/mol
• Exact Mass: 695.17
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3c(F)cccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C38H31ClFN3O5S/c1-47-27-19-20-32(34(22-27)48-2)42-38(46)35(24-11-5-3-6-12-24)49-28-16-9-15-26(21-28)41-37(45)33(23-29-30(39)17-10-18-31(29)40)43-36(44)25-13-7-4-8-14-25/h3-23,35H,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b33-23+
• InChIKey: OFUCFLCAPYTKMC-GZZLJNBRSA-N
• XLogP: 8.38
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.20
LogP ≤ 5	8.38
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-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305271) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3c(F)cccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)c(OC)c1.

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

The InChIKey is OFUCFLCAPYTKMC-GZZLJNBRSA-N. The full InChI is InChI=1S/C38H31ClFN3O5S/c1-47-27-19-20-32(34(22-27)48-2)42-38(46)35(24-11-5-3-6-12-24)49-28-16-9-15-26(21-28)41-37(45)33(23-29-30(39)17-10-18-31(29)40)43-36(44)25-13-7-4-8-14-25/h3-23,35H,1-2H3,(H,41,45)(H,42,46)(H,43,44)/b33-23+.

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

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 696.20 g/mol, XLogP of 8.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).