N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C39H33ClFN3O3S — CID 19305265

About N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19305265) has the molecular formula C39H33ClFN3O3S and a molecular weight of 678.23 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19305265
• Molecular Formula: C39H33ClFN3O3S
• Molecular Weight: 678.23 g/mol
• Exact Mass: 677.19
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(C)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3c(F)cccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C39H33ClFN3O3S/c1-25(2)26-19-21-29(22-20-26)42-39(47)36(27-11-5-3-6-12-27)48-31-16-9-15-30(23-31)43-38(46)35(24-32-33(40)17-10-18-34(32)41)44-37(45)28-13-7-4-8-14-28/h3-25,36H,1-2H3,(H,42,47)(H,43,46)(H,44,45)/b35-24+
• InChIKey: PGRHRJKXHJFJLJ-JWHWKPFMSA-N
• XLogP: 9.48
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.23
LogP ≤ 5	9.48
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-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19305265) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(C)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3c(F)cccc3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

What is the InChIKey of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is PGRHRJKXHJFJLJ-JWHWKPFMSA-N. The full InChI is InChI=1S/C39H33ClFN3O3S/c1-25(2)26-19-21-29(22-20-26)42-39(47)36(27-11-5-3-6-12-27)48-31-16-9-15-30(23-31)43-38(46)35(24-32-33(40)17-10-18-34(32)41)44-37(45)28-13-7-4-8-14-28/h3-25,36H,1-2H3,(H,42,47)(H,43,46)(H,44,45)/b35-24+.

What are the key properties of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 678.23 g/mol, XLogP of 9.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).