5-bromo-N,N-dimethylthiophene-2-carboxamide

• ChemBase ID: 28291
• Molecular Formular: C7H8BrNOS
• Molecular Mass: 234.11352
• Monoisotopic Mass: 232.95099688
• SMILES: c1(sc(cc1)Br)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)Br)C
• InChI: InChI=1S/C7H8BrNOS/c1-9(2)7(10)5-3-4-6(8)11-5/h3-4H,1-2H3
• InChIKey: MTJOLAGVIMFWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-dimethylthiophene-2-carboxamide
• IUPAC Traditional name: 5-bromo-N,N-dimethylthiophene-2-carboxamide
• Synonyms: 5-bromo-N,N-dimethyl-2-thiophenecarboxamide; 5-Bromo-N,N-dimethylthiophene-2-carboxamide

Database IDs

• CAS Number: 474711-51-8
• MDL Number: MFCD08593586
• PubChem SID: 160991598
• PubChem CID: 17148842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.118868
• LogD (pH = 7.4): 2.118868
• Log P: 2.118868
• Molar Refractivity: 48.6024 cm^3
• Polarizability: 18.542183 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false