2-{[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 245245
• Molecular Formular: C14H7F3N2O3S2
• Molecular Mass: 372.3421896
• Monoisotopic Mass: 371.98501875
• SMILES: c1(c(nc(c(c1)C#N)SCC(=O)O)C(F)(F)F)C(=O)c1sccc1
• Canonical SMILES: N#Cc1cc(C(=O)c2cccs2)c(nc1SCC(=O)O)C(F)(F)F
• InChI: InChI=1S/C14H7F3N2O3S2/c15-14(16,17)12-8(11(22)9-2-1-3-23-9)4-7(5-18)13(19-12)24-6-10(20)21/h1-4H,6H2,(H,20,21)
• InChIKey: KJYXJDLBRUWRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-cyano-5-(thien-2-ylcarbonyl)-6-(trifluoromethyl)pyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06655272
• PubChem SID: 164301155
• PubChem CID: 2526643

CALCULATED PROPERTIES

• Acid pKa: 2.2867084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5944707
• LogD (pH = 7.4): 0.11863381
• Log P: 3.636927
• Molar Refractivity: 81.9944 cm^3
• Polarizability: 30.261957 Å^3
• Polar Surface Area: 91.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.517

Product Information

• Purity: 95%