N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C35H25ClF3N3O3S2 — CID 22188882

About N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188882) has the molecular formula C35H25ClF3N3O3S2 and a molecular weight of 692.18 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22188882
• Molecular Formula: C35H25ClF3N3O3S2
• Molecular Weight: 692.18 g/mol
• Exact Mass: 691.10
• IUPAC Name: N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1)/C(=C/c1ccsc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C35H25ClF3N3O3S2/c36-28-16-11-25(35(37,38)39)20-29(28)41-34(45)31(23-7-3-1-4-8-23)47-27-14-12-26(13-15-27)40-33(44)30(19-22-17-18-46-21-22)42-32(43)24-9-5-2-6-10-24/h1-21,31H,(H,40,44)(H,41,45)(H,42,43)/b30-19-
• InChIKey: QPIGFCMPVRBTPA-FSGOGVSDSA-N
• XLogP: 9.30
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.18
LogP ≤ 5	9.30
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-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22188882) is N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1)/C(=C/c1ccsc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is QPIGFCMPVRBTPA-FSGOGVSDSA-N. The full InChI is InChI=1S/C35H25ClF3N3O3S2/c36-28-16-11-25(35(37,38)39)20-29(28)41-34(45)31(23-7-3-1-4-8-23)47-27-14-12-26(13-15-27)40-33(44)30(19-22-17-18-46-21-22)42-32(43)24-9-5-2-6-10-24/h1-21,31H,(H,40,44)(H,41,45)(H,42,43)/b30-19-.

What are the key properties of N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 692.18 g/mol, XLogP of 9.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).