Ethyl 4-{[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-7-(trifluoromethyl)-3-quinolinecarboxylate
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Basic information
- CAS
944771-41-9- Standard SMILES
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Sc1nnc(-c2cccs2)o1- InChIKey
QKRHYZRMLVWEJH-UHFFFAOYSA-N- Molecular formula
- C19H12F3N3O3S2
- Average molar mass
- 451.4 g/mol
- Monoisotopic mass
- 451.02721809
Names & identifiers
- Preferred name
- Ethyl 4-{[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-7-(trifluoromethyl)-3-quinolinecarboxylate
- IUPAC
- ethyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-7-(trifluoromethyl)quinoline-3-carboxylate
- English name
- ethyl 4-{[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-7-(trifluoromethyl)-3-quinolinecarboxylate
- Molecular formula
- C19H12F3N3O3S2
- Molecular weight
- 451.44
Names & synonyms
ethyl 4-{[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-7-(trifluoromethyl)-3-quinolinecarboxylateAO-476/43407326ethyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-7-(trifluoromethyl)quinoline-3-carboxylate3-Quinolinecarboxylic acid, 4-[[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]thio]-7-(trifluoromethyl)-, ethyl ester
Database identifiers
- CAS
944771-41-9- PubChem CID
- 16210861
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 615
Physicochemical properties
- Boiling point
- 575.4 · 575.4±60.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- -1.33 · -1.33±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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