N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C29H18F7N3O3S2 — CID 19312930

About N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19312930) has the molecular formula C29H18F7N3O3S2 and a molecular weight of 653.60 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312930
• Molecular Formula: C29H18F7N3O3S2
• Molecular Weight: 653.60 g/mol
• Exact Mass: 653.07
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C29H18F7N3O3S2/c30-22-21(29(34,35)36)23(31)25(33)26(24(22)32)39-20(40)14-44-17-9-4-8-16(12-17)37-28(42)19(13-18-10-5-11-43-18)38-27(41)15-6-2-1-3-7-15/h1-13H,14H2,(H,37,42)(H,38,41)(H,39,40)/b19-13-
• InChIKey: NUQSYJJIVRKMEA-UYRXBGFRSA-N
• XLogP: 7.46
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.60
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19312930) is N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is NUQSYJJIVRKMEA-UYRXBGFRSA-N. The full InChI is InChI=1S/C29H18F7N3O3S2/c30-22-21(29(34,35)36)23(31)25(33)26(24(22)32)39-20(40)14-44-17-9-4-8-16(12-17)37-28(42)19(13-18-10-5-11-43-18)38-27(41)15-6-2-1-3-7-15/h1-13H,14H2,(H,37,42)(H,38,41)(H,39,40)/b19-13-.

What are the key properties of N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 653.60 g/mol, XLogP of 7.46, 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-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).