2-{[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 243269
• Molecular Formular: C15H13N3O4S
• Molecular Mass: 331.34642
• Monoisotopic Mass: 331.06267691
• SMILES: c1(c(c(nc(c1C#N)SCC(=O)O)C)C(=O)NC)c1occc1
• Canonical SMILES: CNC(=O)c1c(C)nc(c(c1c1ccco1)C#N)SCC(=O)O
• InChI: InChI=1S/C15H13N3O4S/c1-8-12(14(21)17-2)13(10-4-3-5-22-10)9(6-16)15(18-8)23-7-11(19)20/h3-5H,7H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: OLQCSLRXURSJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-4-(furan-2-yl)-6-methyl-5-(methylcarbamoyl)pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: ({3-cyano-4-(2-furyl)-6-methyl-5-[(methylamino)carbonyl]pyridin-2-yl}thio)acetic acid

Database IDs

• MDL Number: MFCD06375950
• PubChem SID: 164299179
• PubChem CID: 2463171

CALCULATED PROPERTIES

• Acid pKa: 2.4462407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0149918
• LogD (pH = 7.4): -2.5992856
• Log P: 0.9141522
• Molar Refractivity: 85.021 cm^3
• Polarizability: 32.845177 Å^3
• Polar Surface Area: 116.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%