5-cyano-N,N-diethyl-4-(furan-2-yl)-2-methyl-6-sulfanylpyridine-3-carboxamide

• ChemBase ID: 242867
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: c1(c(c(c(nc1C)S)C#N)c1occc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(C)nc(c(c1c1ccco1)C#N)S)CC
• InChI: InChI=1S/C16H17N3O2S/c1-4-19(5-2)16(20)13-10(3)18-15(22)11(9-17)14(13)12-7-6-8-21-12/h6-8H,4-5H2,1-3H3,(H,18,22)
• InChIKey: QHUNUQMWHATEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-N,N-diethyl-4-(furan-2-yl)-2-methyl-6-sulfanylpyridine-3-carboxamide
• IUPAC Traditional name: 5-cyano-N,N-diethyl-4-(furan-2-yl)-2-methyl-6-sulfanylpyridine-3-carboxamide
• Synonyms: 5-cyano-N,N-diethyl-4-(2-furyl)-6-mercapto-2-methylnicotinamide

Database IDs

• MDL Number: MFCD06373457
• PubChem SID: 164298777
• PubChem CID: 2535004

CALCULATED PROPERTIES

• Acid pKa: 7.3457193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1438649
• LogD (pH = 7.4): 1.8388288
• Log P: 2.1497848
• Molar Refractivity: 88.4336 cm^3
• Polarizability: 34.11827 Å^3
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.685

Product Information

• Purity: 95%