N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C35H26F3N3O4S — CID 23101693

About N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 23101693) has the molecular formula C35H26F3N3O4S and a molecular weight of 641.67 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 23101693
• Molecular Formula: C35H26F3N3O4S
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.16
• IUPAC Name: N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C35H26F3N3O4S/c36-35(37,38)28-13-7-8-14-29(28)40-32(42)22-46-27-18-15-25(16-19-27)39-34(44)30(41-33(43)24-11-5-2-6-12-24)21-26-17-20-31(45-26)23-9-3-1-4-10-23/h1-21H,22H2,(H,39,44)(H,40,42)(H,41,43)/b30-21+
• InChIKey: QFGOLYIZANBVLR-MWAVMZGNSA-N
• XLogP: 8.11
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	8.11
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)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 23101693) is N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The InChIKey is QFGOLYIZANBVLR-MWAVMZGNSA-N. The full InChI is InChI=1S/C35H26F3N3O4S/c36-35(37,38)28-13-7-8-14-29(28)40-32(42)22-46-27-18-15-25(16-19-27)39-34(44)30(41-33(43)24-11-5-2-6-12-24)21-26-17-20-31(45-26)23-9-3-1-4-10-23/h1-21H,22H2,(H,39,44)(H,40,42)(H,41,43)/b30-21+.

What are the key properties of N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 641.67 g/mol, XLogP of 8.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23101693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).