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

C16H11F3N2O3S — CID 135187736

IUPAC3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1CSc1[nH]c(=O)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H11F3N2O3S/c1-8-2-3-9(15(23)24)4-10(8)7-25-14-11(6-20)12(16(17,18)19)5-13(22)21-14/h2-5H,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyIPNSPVIYNIIDKS-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.56
Rot. Bonds4

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

3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid (PubChem CID 135187736) has the molecular formula C16H11F3N2O3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid
PubChem CID135187736
Molecular FormulaC16H11F3N2O3S
Molecular Weight368.34 g/mol
Exact Mass368.04
IUPAC Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1CSc1[nH]c(=O)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H11F3N2O3S/c1-8-2-3-9(15(23)24)4-10(8)7-25-14-11(6-20)12(16(17,18)19)5-13(22)21-14/h2-5H,7H2,1H3,(H,21,22)(H,23,24)
InChIKeyIPNSPVIYNIIDKS-UHFFFAOYSA-N
XLogP3.56
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid (CID 135187736) is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1CSc1[nH]c(=O)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid?
The InChIKey is IPNSPVIYNIIDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3S/c1-8-2-3-9(15(23)24)4-10(8)7-25-14-11(6-20)12(16(17,18)19)5-13(22)21-14/h2-5H,7H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid?
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid has a molecular weight of 368.34 g/mol, XLogP of 3.56, 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]-4-methylbenzoic acid is sourced from PubChem (CID 135187736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).