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

• ChemBase ID: 72407
• Molecular Formular: C17H23BrN2OS
• Molecular Mass: 383.34632
• Monoisotopic Mass: 382.07144637
• SMILES: c1(c(c2c(s1)CC(C(C)(C)C)CC2)C#N)NC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1sc2c(c1C#N)CCC(C2)C(C)(C)C)Br
• InChI: InChI=1S/C17H23BrN2OS/c1-5-13(18)15(21)20-16-12(9-19)11-7-6-10(17(2,3)4)8-14(11)22-16/h10,13H,5-8H2,1-4H3,(H,20,21)
• InChIKey: CMVFMJSJOJDCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104177
• PubChem CID: 71299997

CALCULATED PROPERTIES

• Acid pKa: 10.246319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.730956
• LogD (pH = 7.4): 5.7303762
• Log P: 5.7309637
• Molar Refractivity: 95.2565 cm^3
• Polarizability: 35.94003 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT