5-bromo-N-(propan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 28284
• Molecular Formular: C8H10BrNOS
• Molecular Mass: 248.1401
• Monoisotopic Mass: 246.96664695
• SMILES: c1(sc(cc1)Br)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(s1)Br)C
• InChI: InChI=1S/C8H10BrNOS/c1-5(2)10-8(11)6-3-4-7(9)12-6/h3-5H,1-2H3,(H,10,11)
• InChIKey: HZWCBYUNRDYUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-isopropylthiophene-2-carboxamide
• Synonyms: 5-bromo-N-isopropyl-2-thiophenecarboxamide; 5-Bromo-N-isopropylthiophene-2-carboxamide

Database IDs

• CAS Number: 908494-87-1
• MDL Number: MFCD08593344
• PubChem SID: 160991591
• PubChem CID: 17148620

CALCULATED PROPERTIES

• Acid pKa: 13.728274
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.668575
• LogD (pH = 7.4): 2.668575
• Log P: 2.668575
• Molar Refractivity: 52.8731 cm^3
• Polarizability: 20.340511 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false