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

C30H24F3N3O3S2 — CID 22189346

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

N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 22189346) has the molecular formula C30H24F3N3O3S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22189346
• Molecular Formula: C30H24F3N3O3S2
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.12
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H24F3N3O3S2/c1-19(27(37)35-23-10-5-9-21(17-23)30(31,32)33)41-24-14-12-22(13-15-24)34-29(39)26(18-25-11-6-16-40-25)36-28(38)20-7-3-2-4-8-20/h2-19H,1H3,(H,34,39)(H,35,37)(H,36,38)/b26-18-
• InChIKey: WBKQADSZLCKBDR-ITYLOYPMSA-N
• XLogP: 7.30
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	7.30
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-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 22189346) is N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is WBKQADSZLCKBDR-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H24F3N3O3S2/c1-19(27(37)35-23-10-5-9-21(17-23)30(31,32)33)41-24-14-12-22(13-15-24)34-29(39)26(18-25-11-6-16-40-25)36-28(38)20-7-3-2-4-8-20/h2-19H,1H3,(H,34,39)(H,35,37)(H,36,38)/b26-18-.

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

N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 595.67 g/mol, XLogP of 7.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).