2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid

C15H10F3NO3S — CID 2401502

IUPAC2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)10-4-1-3-9(7-10)12(20)8-23-13-11(14(21)22)5-2-6-19-13/h1-7H,8H2,(H,21,22)
InChIKeyJNITURYINBGBRJ-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.77
Rot. Bonds5

About 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid

2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2401502) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID2401502
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC Name2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO3S/c16-15(17,18)10-4-1-3-9(7-10)12(20)8-23-13-11(14(21)22)5-2-6-19-13/h1-7H,8H2,(H,21,22)
InChIKeyJNITURYINBGBRJ-UHFFFAOYSA-N
XLogP3.77
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid (CID 2401502) is 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is JNITURYINBGBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c16-15(17,18)10-4-1-3-9(7-10)12(20)8-23-13-11(14(21)22)5-2-6-19-13/h1-7H,8H2,(H,21,22).
What are the key properties of 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 341.31 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2401502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).