2-amino-5-cyano-N-phenyl-6-sulfanylpyridine-3-carboxamide

• ChemBase ID: 244915
• Molecular Formular: C13H10N4OS
• Molecular Mass: 270.3097
• Monoisotopic Mass: 270.05753196
• SMILES: c1(c(nc(c(c1)C#N)S)N)C(=O)Nc1ccccc1
• Canonical SMILES: N#Cc1cc(C(=O)Nc2ccccc2)c(nc1S)N
• InChI: InChI=1S/C13H10N4OS/c14-7-8-6-10(11(15)17-13(8)19)12(18)16-9-4-2-1-3-5-9/h1-6H,(H,16,18)(H3,15,17,19)
• InChIKey: RHDTWRPJNQALGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-cyano-N-phenyl-6-sulfanylpyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-5-cyano-N-phenyl-6-sulfanylpyridine-3-carboxamide
• Synonyms: 2-amino-5-cyano-6-mercapto-N-phenylnicotinamide

Database IDs

• MDL Number: MFCD06382861
• PubChem SID: 164300825
• PubChem CID: 2474308

CALCULATED PROPERTIES

• Acid pKa: 7.1083097
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7965746
• LogD (pH = 7.4): 2.3665762
• Log P: 2.8067508
• Molar Refractivity: 78.4934 cm^3
• Polarizability: 28.081322 Å^3
• Polar Surface Area: 91.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%