2-amino-5-ethyl-4-methylthiophene-3-carboxamide

• ChemBase ID: 240845
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: c1(c(sc(c1C)CC)N)C(=O)N
• Canonical SMILES: CCc1sc(c(c1C)C(=O)N)N
• InChI: InChI=1S/C8H12N2OS/c1-3-5-4(2)6(7(9)11)8(10)12-5/h3,10H2,1-2H3,(H2,9,11)
• InChIKey: LFWPAVXALKTUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-ethyl-4-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-5-ethyl-4-methylthiophene-3-carboxamide
• Synonyms: 2-amino-5-ethyl-4-methylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD06803444
• PubChem SID: 164296755
• PubChem CID: 12516885

CALCULATED PROPERTIES

• Acid pKa: 15.428865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1952488
• LogD (pH = 7.4): 2.1952488
• Log P: 2.1952488
• Molar Refractivity: 50.724 cm^3
• Polarizability: 18.35903 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.335

Product Information

• Purity: 95%