2-{[3-cyano-6-methyl-5-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 245054
• Molecular Formular: C16H13N3O3S
• Molecular Mass: 327.35772
• Monoisotopic Mass: 327.06776229
• SMILES: c1(C(=O)Nc2ccccc2)cc(c(nc1C)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1cc(c(nc1SCC(=O)O)C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C16H13N3O3S/c1-10-13(15(22)19-12-5-3-2-4-6-12)7-11(8-17)16(18-10)23-9-14(20)21/h2-7H,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: FSGXWUDDLVISMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-6-methyl-5-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-6-methyl-5-(phenylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[5-(anilinocarbonyl)-3-cyano-6-methylpyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06386707
• PubChem SID: 164300964
• PubChem CID: 2517710

CALCULATED PROPERTIES

• Acid pKa: 1.5951166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1543101
• LogD (pH = 7.4): -1.302973
• Log P: 2.2242486
• Molar Refractivity: 89.0523 cm^3
• Polarizability: 32.933475 Å^3
• Polar Surface Area: 103.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%