3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid

C15H9F3N2O3S — CID 135188050

IUPAC3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)11-5-12(21)20-13(10(11)6-19)24-7-8-2-1-3-9(4-8)14(22)23/h1-5H,7H2,(H,20,21)(H,22,23)
InChIKeyNIIGOCMFZQLFPD-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.26
Rot. Bonds4

About 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid

3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 135188050) has the molecular formula C15H9F3N2O3S and a molecular weight of 354.31 g/mol. Its IUPAC name is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID135188050
Molecular FormulaC15H9F3N2O3S
Molecular Weight354.31 g/mol
Exact Mass354.03
IUPAC Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
SMILESN#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H9F3N2O3S/c16-15(17,18)11-5-12(21)20-13(10(11)6-19)24-7-8-2-1-3-9(4-8)14(22)23/h1-5H,7H2,(H,20,21)(H,22,23)
InChIKeyNIIGOCMFZQLFPD-UHFFFAOYSA-N
XLogP3.26
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid (CID 135188050) is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid is N#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is NIIGOCMFZQLFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3S/c16-15(17,18)11-5-12(21)20-13(10(11)6-19)24-7-8-2-1-3-9(4-8)14(22)23/h1-5H,7H2,(H,20,21)(H,22,23).
What are the key properties of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid?
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 354.31 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 135188050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).