4-(furan-2-yl)-2-sulfanyl-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile

• ChemBase ID: 243008
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c1(c(c2c(nc1S)CCC2)c1occc1)C#N
• Canonical SMILES: N#Cc1c(S)nc2c(c1c1ccco1)CCC2
• InChI: InChI=1S/C13H10N2OS/c14-7-9-12(11-5-2-6-16-11)8-3-1-4-10(8)15-13(9)17/h2,5-6H,1,3-4H2,(H,15,17)
• InChIKey: XSJCMUQYZUCYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-2-sulfanyl-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• IUPAC Traditional name: 4-(furan-2-yl)-2-sulfanyl-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• Synonyms: 4-(2-furyl)-2-mercapto-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD06373482
• PubChem SID: 164298918
• PubChem CID: 2535108

CALCULATED PROPERTIES

• Acid pKa: 7.272415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8814075
• LogD (pH = 7.4): 2.5402195
• Log P: 2.8884077
• Molar Refractivity: 67.9305 cm^3
• Polarizability: 26.790678 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 3.38

Product Information

• Purity: 95%