5-chloro-2-methylthiophene-3-carboxamide

• ChemBase ID: 814525
• Molecular Formular: C6H6ClNOS
• Molecular Mass: 175.63594
• Monoisotopic Mass: 174.9858625
• SMILES: s1c(c(cc1Cl)C(=O)N)C
• Canonical SMILES: Clc1sc(c(c1)C(=O)N)C
• InChI: InChI=1S/C6H6ClNOS/c1-3-4(6(8)9)2-5(7)10-3/h2H,1H3,(H2,8,9)
• InChIKey: JAJRNJDTGPVDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylthiophene-3-carboxamide
• IUPAC Traditional name: 5-chloro-2-methylthiophene-3-carboxamide
• Synonyms: 5-chloro-2-methylthiophene-3-carboxamide

Database IDs

• CAS Number: 189330-11-8

CALCULATED PROPERTIES

• Acid pKa: 14.41815
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0202293
• LogD (pH = 7.4): 2.0202296
• Log P: 2.0202296
• Molar Refractivity: 41.2632 cm^3
• Polarizability: 15.627405 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%