2-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

• ChemBase ID: 72410
• Molecular Formular: C14H17BrN2OS
• Molecular Mass: 341.26658
• Monoisotopic Mass: 340.02449617
• SMILES: c1(c(c2c(s1)CC(CC2)C)C#N)NC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1sc2c(c1C#N)CCC(C2)C)Br
• InChI: InChI=1S/C14H17BrN2OS/c1-3-11(15)13(18)17-14-10(7-16)9-5-4-8(2)6-12(9)19-14/h8,11H,3-6H2,1-2H3,(H,17,18)
• InChIKey: KPBQMXOONPKIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
• IUPAC Traditional name: 2-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
• Synonyms: 2-Bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)butanamide

Database IDs

• PubChem SID: 162104178
• PubChem CID: 62856297

CALCULATED PROPERTIES

• Acid pKa: 10.247085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6993213
• LogD (pH = 7.4): 4.6987424
• Log P: 4.699329
• Molar Refractivity: 81.6318 cm^3
• Polarizability: 30.479889 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT