6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid

C21H12F3NO3S — CID 141070337

IUPAC6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F3NO3S/c22-21(23,24)13-8-6-12(7-9-13)17-15-10-11-16(26)25(14-4-2-1-3-5-14)19(15)29-18(17)20(27)28/h1-11H,(H,27,28)
InChIKeyIIFADEXHPVOSIJ-UHFFFAOYSA-N
MW415.39 g/mol
LogP5.44
Rot. Bonds3

About 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid

6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 141070337) has the molecular formula C21H12F3NO3S and a molecular weight of 415.39 g/mol. Its IUPAC name is 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID141070337
Molecular FormulaC21H12F3NO3S
Molecular Weight415.39 g/mol
Exact Mass415.05
IUPAC Name6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F3NO3S/c22-21(23,24)13-8-6-12(7-9-13)17-15-10-11-16(26)25(14-4-2-1-3-5-14)19(15)29-18(17)20(27)28/h1-11H,(H,27,28)
InChIKeyIIFADEXHPVOSIJ-UHFFFAOYSA-N
XLogP5.44
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid (CID 141070337) is 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is IIFADEXHPVOSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO3S/c22-21(23,24)13-8-6-12(7-9-13)17-15-10-11-16(26)25(14-4-2-1-3-5-14)19(15)29-18(17)20(27)28/h1-11H,(H,27,28).
What are the key properties of 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid?
6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 415.39 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-phenyl-3-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 141070337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).