2-{[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methylpyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 244130
• Molecular Formular: C16H15N3O4S
• Molecular Mass: 345.373
• Monoisotopic Mass: 345.07832698
• SMILES: c1(c(c(c(nc1C)SCC(=O)O)C#N)c1occc1)C(=O)N(C)C
• Canonical SMILES: N#Cc1c(SCC(=O)O)nc(c(c1c1ccco1)C(=O)N(C)C)C
• InChI: InChI=1S/C16H15N3O4S/c1-9-13(16(22)19(2)3)14(11-5-4-6-23-11)10(7-17)15(18-9)24-8-12(20)21/h4-6H,8H2,1-3H3,(H,20,21)
• InChIKey: NUBYKENDTGVHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methylpyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-5-(dimethylcarbamoyl)-4-(furan-2-yl)-6-methylpyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-cyano-5-[(dimethylamino)carbonyl]-4-(2-furyl)-6-methylpyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06380322
• PubChem SID: 164300040
• PubChem CID: 2466736

CALCULATED PROPERTIES

• Acid pKa: 2.4070377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8203678
• LogD (pH = 7.4): -2.3769724
• Log P: 1.1378282
• Molar Refractivity: 89.9177 cm^3
• Polarizability: 34.677643 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%