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

• ChemBase ID: 76776
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: n1c(c(cc2c1CCC2)C#N)SCC(=O)N
• Canonical SMILES: N#Cc1cc2CCCc2nc1SCC(=O)N
• InChI: InChI=1S/C11H11N3OS/c12-5-8-4-7-2-1-3-9(7)14-11(8)16-6-10(13)15/h4H,1-3,6H2,(H2,13,15)
• InChIKey: ZFPPLOJIYNVXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-cyano-5H,6H,7H-cyclopenta[b]pyridin-2-yl}sulfanyl)acetamide
• IUPAC Traditional name: 2-({3-cyano-5H,6H,7H-cyclopenta[b]pyridin-2-yl}sulfanyl)acetamide
• Synonyms: 2-[(3-Cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulphanyl]acetamide; 2-[(3-Cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)thio]acetamide

Database IDs

• MDL Number: MFCD00455834
• PubChem SID: 162041679
• PubChem CID: 717802

CALCULATED PROPERTIES

• Acid pKa: 14.418748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0756449
• LogD (pH = 7.4): 1.0756525
• Log P: 1.0756526
• Molar Refractivity: 63.2069 cm^3
• Polarizability: 23.876425 Å^3
• Polar Surface Area: 79.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant