2-{[3-cyano-4-(furan-2-yl)-5H,6H,7H-cyclopenta[b]pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 244221
• Molecular Formular: C15H12N2O3S
• Molecular Mass: 300.33238
• Monoisotopic Mass: 300.05686325
• SMILES: c1(c(nc2c(c1c1occc1)CCC2)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(SCC(=O)O)nc2c(c1c1ccco1)CCC2
• InChI: InChI=1S/C15H12N2O3S/c16-7-10-14(12-5-2-6-20-12)9-3-1-4-11(9)17-15(10)21-8-13(18)19/h2,5-6H,1,3-4,8H2,(H,18,19)
• InChIKey: KERLTYILSMGVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-4-(furan-2-yl)-5H,6H,7H-cyclopenta[b]pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-4-(furan-2-yl)-5H,6H,7H-cyclopenta[b]pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-cyano-4-(2-furyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06378277
• PubChem SID: 164300131
• PubChem CID: 2526182

CALCULATED PROPERTIES

• Acid pKa: 2.6784668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15599693
• LogD (pH = 7.4): -0.91247493
• Log P: 2.5900671
• Molar Refractivity: 78.9118 cm^3
• Polarizability: 30.996246 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.896

Product Information

• Purity: 95%