5-chlorothiophene-3-carboxamide

• ChemBase ID: 813561
• Molecular Formular: C5H4ClNOS
• Molecular Mass: 161.60936
• Monoisotopic Mass: 160.97021243
• SMILES: s1cc(cc1Cl)C(=O)N
• Canonical SMILES: Clc1scc(c1)C(=O)N
• InChI: InChI=1S/C5H4ClNOS/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H2,7,8)
• InChIKey: PTOLHFPWFSLTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-3-carboxamide
• IUPAC Traditional name: 5-chlorothiophene-3-carboxamide
• Synonyms: 5-CHLOROTHIOPHENE-3-CARBOXAMIDE

Database IDs

• CAS Number: 189330-09-4

CALCULATED PROPERTIES

• Acid pKa: 13.941048
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3743685
• LogD (pH = 7.4): 1.3743688
• Log P: 1.3743687
• Molar Refractivity: 36.2069 cm^3
• Polarizability: 13.891635 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%