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

• ChemBase ID: 241807
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: c1(c(c(c(nc1C)S)C#N)c1occc1)C(=O)N(C)C
• Canonical SMILES: N#Cc1c(S)nc(c(c1c1ccco1)C(=O)N(C)C)C
• InChI: InChI=1S/C14H13N3O2S/c1-8-11(14(18)17(2)3)12(10-5-4-6-19-10)9(7-15)13(20)16-8/h4-6H,1-3H3,(H,16,20)
• InChIKey: PCDKYPPLWKROQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06366751
• PubChem SID: 164297717
• PubChem CID: 2577565

CALCULATED PROPERTIES

• Acid pKa: 7.211336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4281238
• LogD (pH = 7.4): 1.0550724
• Log P: 1.4361689
• Molar Refractivity: 78.9364 cm^3
• Polarizability: 30.437265 Å^3
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%