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

C31H22F7N3O3S2 — CID 19313002

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

N-[(Z)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19313002) has the molecular formula C31H22F7N3O3S2 and a molecular weight of 681.66 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19313002
• Molecular Formula: C31H22F7N3O3S2
• Molecular Weight: 681.66 g/mol
• Exact Mass: 681.10
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C31H22F7N3O3S2/c1-2-21(30(44)41-27-25(34)23(32)22(31(36,37)38)24(33)26(27)35)46-19-11-6-10-17(14-19)39-29(43)20(15-18-12-7-13-45-18)40-28(42)16-8-4-3-5-9-16/h3-15,21H,2H2,1H3,(H,39,43)(H,40,42)(H,41,44)/b20-15-
• InChIKey: WHNUNACPZHUNAK-HKWRFOASSA-N
• XLogP: 8.24
• TPSA: 87.30 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	681.66
LogP ≤ 5	8.24
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-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19313002) is N-[(Z)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

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

The InChIKey is WHNUNACPZHUNAK-HKWRFOASSA-N. The full InChI is InChI=1S/C31H22F7N3O3S2/c1-2-21(30(44)41-27-25(34)23(32)22(31(36,37)38)24(33)26(27)35)46-19-11-6-10-17(14-19)39-29(43)20(15-18-12-7-13-45-18)40-28(42)16-8-4-3-5-9-16/h3-15,21H,2H2,1H3,(H,39,43)(H,40,42)(H,41,44)/b20-15-.

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

N-[(Z)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 681.66 g/mol, XLogP of 8.24, 10 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-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).