2-chloro-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}propanamide

• ChemBase ID: 72364
• Molecular Formular: C14H17ClN2OS
• Molecular Mass: 296.81558
• Monoisotopic Mass: 296.07501185
• SMILES: c1(c(c2c(s1)CCCCCC2)C#N)NC(=O)C(Cl)C
• Canonical SMILES: N#Cc1c(NC(=O)C(Cl)C)sc2c1CCCCCC2
• InChI: InChI=1S/C14H17ClN2OS/c1-9(15)13(18)17-14-11(8-16)10-6-4-2-3-5-7-12(10)19-14/h9H,2-7H2,1H3,(H,17,18)
• InChIKey: OPGCHVJYXDQBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}propanamide
• IUPAC Traditional name: 2-chloro-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}propanamide
• Synonyms: 2-Chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta-[b]thien-2-yl)propanamide

Database IDs

• PubChem SID: 162104316
• PubChem CID: 71300041

CALCULATED PROPERTIES

• Acid pKa: 10.177956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5934205
• LogD (pH = 7.4): 4.592742
• Log P: 4.593429
• Molar Refractivity: 78.7777 cm^3
• Polarizability: 29.577234 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT