(2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide

C16H12F3NO2S — CID 8865458

IUPAC(2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)/C(=C\c1ccsc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO2S/c1-10(21)12(8-11-6-7-23-9-11)15(22)20-14-5-3-2-4-13(14)16(17,18)19/h2-9H,1H3,(H,20,22)/b12-8+
InChIKeyOESBFMUOHZYKEK-XYOKQWHBSA-N
MW339.34 g/mol
LogP4.38
Rot. Bonds4

About (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide

(2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 8865458) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID8865458
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name(2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)/C(=C\c1ccsc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO2S/c1-10(21)12(8-11-6-7-23-9-11)15(22)20-14-5-3-2-4-13(14)16(17,18)19/h2-9H,1H3,(H,20,22)/b12-8+
InChIKeyOESBFMUOHZYKEK-XYOKQWHBSA-N
XLogP4.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865261
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865341
(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865538
(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865392
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 9187496
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]thiophene-3-carboxamide
CID 18114443
2-cyano-N-(2-methylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 878232
1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 9112447
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 958228
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
N-prop-2-enyl-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000430

Frequently Asked Questions

What is the IUPAC name of (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide (CID 8865458) is (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide is CC(=O)/C(=C\c1ccsc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is OESBFMUOHZYKEK-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c1-10(21)12(8-11-6-7-23-9-11)15(22)20-14-5-3-2-4-13(14)16(17,18)19/h2-9H,1H3,(H,20,22)/b12-8+.
What are the key properties of (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide?
(2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 339.34 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 8865458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).