5-bromo-N-propylthiophene-2-carboxamide

• ChemBase ID: 28283
• Molecular Formular: C8H10BrNOS
• Molecular Mass: 248.1401
• Monoisotopic Mass: 246.96664695
• SMILES: c1(sc(cc1)Br)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C8H10BrNOS/c1-2-5-10-8(11)6-3-4-7(9)12-6/h3-4H,2,5H2,1H3,(H,10,11)
• InChIKey: YRLNOXHJFHHLRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-propylthiophene-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-propylthiophene-2-carboxamide
• Synonyms: 5-bromo-N-propyl-2-thiophenecarboxamide; 5-Bromo-N-propylthiophene-2-carboxamide

Database IDs

• CAS Number: 908494-85-9
• MDL Number: MFCD08593343
• PubChem SID: 160991590
• PubChem CID: 17148619

CALCULATED PROPERTIES

• Acid pKa: 13.607448
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7745225
• LogD (pH = 7.4): 2.7745223
• Log P: 2.7745225
• Molar Refractivity: 52.9783 cm^3
• Polarizability: 20.340511 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false