5-fluoro-1-benzothiophene-2-carboxamide

• ChemBase ID: 45133
• Molecular Formular: C9H6FNOS
• Molecular Mass: 195.2134432
• Monoisotopic Mass: 195.01541304
• SMILES: c1(sc2c(c1)cc(cc2)F)C(=O)N
• Canonical SMILES: Fc1ccc2c(c1)cc(s2)C(=O)N
• InChI: InChI=1S/C9H6FNOS/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H2,11,12)
• InChIKey: HWVWDSSQJQIIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 5-fluoro-1-benzothiophene-2-carboxamide
• Synonyms: 5-Fluoro-1-benzothiophene-2-carboxamide

Database IDs

• CAS Number: 1098356-12-7
• MDL Number: MFCD11643470
• PubChem SID: 162049896
• PubChem CID: 43236701

CALCULATED PROPERTIES

• Acid pKa: 14.004527
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9750522
• LogD (pH = 7.4): 1.9750524
• Log P: 1.9750522
• Molar Refractivity: 48.477 cm^3
• Polarizability: 19.023813 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%