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

C15H11FN2O3S — CID 152831026

IUPAC3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESCc1cc(=O)[nH]c(SCc2cccc(C(=O)O)c2F)c1C#N
InChIInChI=1S/C15H11FN2O3S/c1-8-5-12(19)18-14(11(8)6-17)22-7-9-3-2-4-10(13(9)16)15(20)21/h2-5H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeySWFDXWBANLENOM-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.68
Rot. Bonds4

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

3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid (PubChem CID 152831026) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
PubChem CID152831026
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESCc1cc(=O)[nH]c(SCc2cccc(C(=O)O)c2F)c1C#N
InChIInChI=1S/C15H11FN2O3S/c1-8-5-12(19)18-14(11(8)6-17)22-7-9-3-2-4-10(13(9)16)15(20)21/h2-5H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeySWFDXWBANLENOM-UHFFFAOYSA-N
XLogP2.68
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(5-cyano-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142911
2-fluoro-5-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]benzoic acid
CID 54476768
4-chloro-3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
CID 135187338
5-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
CID 135187482
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-methylbenzoic acid
CID 135187736
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid
CID 135187897
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-2-fluorobenzoic acid
CID 135187899
3-[(3-cyano-5-fluoro-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135187959
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]-4-fluorobenzoic acid
CID 135187986
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanylmethyl]benzoic acid
CID 135188050
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid
CID 135197503
3-[(5-Cyano-3-fluoro-2-hydroxy-4-phenyl-1,2-dihydropyridin-6-yl)sulfanylmethyl]benzoic acid
CID 142398212

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid (CID 152831026) is 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid is Cc1cc(=O)[nH]c(SCc2cccc(C(=O)O)c2F)c1C#N.
What is the InChIKey of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
The InChIKey is SWFDXWBANLENOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-8-5-12(19)18-14(11(8)6-17)22-7-9-3-2-4-10(13(9)16)15(20)21/h2-5H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid?
3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid has a molecular weight of 318.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 152831026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).