2-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

• ChemBase ID: 26969
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: c1(c(c2c(s1)CC(CC2)CC)C#N)NC(=O)CCl
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C#N)NC(=O)CCl
• InChI: InChI=1S/C13H15ClN2OS/c1-2-8-3-4-9-10(7-15)13(16-12(17)6-14)18-11(9)5-8/h8H,2-6H2,1H3,(H,16,17)
• InChIKey: MODXYKLCFWAIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• Synonyms: 2-Chloro-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide

Database IDs

• MDL Number: MFCD01354872
• PubChem SID: 160990276
• PubChem CID: 4111096

CALCULATED PROPERTIES

• Acid pKa: 10.227014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8671079
• LogD (pH = 7.4): 3.8665013
• Log P: 3.8671155
• Molar Refractivity: 74.2314 cm^3
• Polarizability: 27.746387 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false