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

• ChemBase ID: 72409
• Molecular Formular: C19H19BrN2OS
• Molecular Mass: 403.33596
• Monoisotopic Mass: 402.04014624
• SMILES: c1(c(c2c(s1)CC(CC2)c1ccccc1)C#N)NC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1sc2c(c1C#N)CCC(C2)c1ccccc1)Br
• InChI: InChI=1S/C19H19BrN2OS/c1-2-16(20)18(23)22-19-15(11-21)14-9-8-13(10-17(14)24-19)12-6-4-3-5-7-12/h3-7,13,16H,2,8-10H2,1H3,(H,22,23)
• InChIKey: HPIWSYWEXSCXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104227
• PubChem CID: 71300008

CALCULATED PROPERTIES

• Acid pKa: 10.242877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.833125
• LogD (pH = 7.4): 5.8325405
• Log P: 5.8331327
• Molar Refractivity: 101.7268 cm^3
• Polarizability: 38.05615 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT