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

• ChemBase ID: 26879
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: c1(c(c2c(s1)CCCCCC2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)CCCCCC2
• InChI: InChI=1S/C13H15ClN2OS/c14-7-12(17)16-13-10(8-15)9-5-3-1-2-4-6-11(9)18-13/h1-7H2,(H,16,17)
• InChIKey: MAMJKPWFXZFPDS-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}acetamide
• IUPAC Traditional name: 2-chloro-N-{3-cyano-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophen-2-yl}acetamide
• Synonyms: 2-Chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thien-2-yl)acetamide

Database IDs

• MDL Number: MFCD01344136
• PubChem SID: 160990186
• PubChem CID: 4662127

CALCULATED PROPERTIES

• Acid pKa: 10.229829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0246572
• LogD (pH = 7.4): 4.024055
• Log P: 4.024665
• Molar Refractivity: 74.2838 cm^3
• Polarizability: 27.746397 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false