N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-2-bromobutanamide

• ChemBase ID: 72406
• Molecular Formular: C12H13BrN2O2S
• Molecular Mass: 329.21282
• Monoisotopic Mass: 327.98811067
• SMILES: c1(c(c(c(s1)C(=O)C)C)C#N)NC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1sc(c(c1C#N)C)C(=O)C)Br
• InChI: InChI=1S/C12H13BrN2O2S/c1-4-9(13)11(17)15-12-8(5-14)6(2)10(18-12)7(3)16/h9H,4H2,1-3H3,(H,15,17)
• InChIKey: KSHORDRHYLNBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-2-bromobutanamide
• IUPAC Traditional name: N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-2-bromobutanamide
• Synonyms: N-(5-Acetyl-3-cyano-4-methyl-2-thienyl)-2-bromobutanamide

Database IDs

• PubChem SID: 162104325
• PubChem CID: 71300043

CALCULATED PROPERTIES

• Acid pKa: 9.99657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0311112
• LogD (pH = 7.4): 3.030081
• Log P: 3.0311244
• Molar Refractivity: 74.891 cm^3
• Polarizability: 27.791334 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT