4-(furan-2-yl)-2-oxo-6-(thiophen-2-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 101592
• Molecular Formular: C14H8N2O2S
• Molecular Mass: 268.29052
• Monoisotopic Mass: 268.03064851
• SMILES: c1(c(cc([nH]c1=O)c1sccc1)c1occc1)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(cc1c1ccco1)c1cccs1
• InChI: InChI=1S/C14H8N2O2S/c15-8-10-9(12-3-1-5-18-12)7-11(16-14(10)17)13-4-2-6-19-13/h1-7H,(H,16,17)
• InChIKey: QIJGSXWHQIOUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-2-oxo-6-(thiophen-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-(furan-2-yl)-2-oxo-6-(thiophen-2-yl)-1H-pyridine-3-carbonitrile
• Synonyms: 4-(2-furyl)-2-oxo-6-(2-thienyl)-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 81682-91-9
• MDL Number: MFCD03086823
• PubChem SID: 162088561
• PubChem CID: 2815329

CALCULATED PROPERTIES

• Acid pKa: 6.7908177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5964985
• LogD (pH = 7.4): 1.0764267
• Log P: 1.6156516
• Molar Refractivity: 72.4398 cm^3
• Polarizability: 26.50666 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%