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

C38H32FN3O3S — CID 19310725

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

N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310725) has the molecular formula C38H32FN3O3S and a molecular weight of 629.76 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19310725
• Molecular Formula: C38H32FN3O3S
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.21
• IUPAC Name: N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(F)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1C
• InChI: InChI=1S/C38H32FN3O3S/c1-25-11-9-18-33(26(25)2)41-38(45)35(28-12-5-3-6-13-28)46-32-17-10-16-31(24-32)40-37(44)34(23-27-19-21-30(39)22-20-27)42-36(43)29-14-7-4-8-15-29/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-23+
• InChIKey: KOEOJPIQVWIFRI-PPFNPFNJSA-N
• XLogP: 8.32
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	8.32
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)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19310725) is N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(F)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1C.

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

The InChIKey is KOEOJPIQVWIFRI-PPFNPFNJSA-N. The full InChI is InChI=1S/C38H32FN3O3S/c1-25-11-9-18-33(26(25)2)41-38(45)35(28-12-5-3-6-13-28)46-32-17-10-16-31(24-32)40-37(44)34(23-27-19-21-30(39)22-20-27)42-36(43)29-14-7-4-8-15-29/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-23+.

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

N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 629.76 g/mol, XLogP of 8.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).