5-bromo-N-ethylthiophene-2-carboxamide

• ChemBase ID: 28289
• Molecular Formular: C7H8BrNOS
• Molecular Mass: 234.11352
• Monoisotopic Mass: 232.95099688
• SMILES: c1(sc(cc1)Br)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(s1)Br
• InChI: InChI=1S/C7H8BrNOS/c1-2-9-7(10)5-3-4-6(8)11-5/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: MCZJXRSQHCIODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-ethylthiophene-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-ethylthiophene-2-carboxamide
• Synonyms: 5-bromo-N-ethyl-2-thiophenecarboxamide; 5-Bromo-N-ethylthiophene-2-carboxamide

Database IDs

• CAS Number: 908518-19-4
• MDL Number: MFCD08593585
• PubChem SID: 160991596
• PubChem CID: 17148841

CALCULATED PROPERTIES

• Acid pKa: 13.611155
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.252
• LogD (pH = 7.4): 2.2519999
• Log P: 2.252
• Molar Refractivity: 48.4543 cm^3
• Polarizability: 18.542198 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