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

• ChemBase ID: 21932
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: c1(c(sc(c1CC)C)N)C(=O)N
• Canonical SMILES: CCc1c(C)sc(c1C(=O)N)N
• InChI: InChI=1S/C8H12N2OS/c1-3-5-4(2)12-8(10)6(5)7(9)11/h3,10H2,1-2H3,(H2,9,11)
• InChIKey: VZADYXDHUSEPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-5-methylthiophene-3-carboxamide
• Synonyms: 2-Amino-4-ethyl-5-methyl-3-thiophenecarboxamide; 2-amino-4-ethyl-5-methylthiophene-3-carboxamide

Database IDs

• CAS Number: 350996-89-3
• MDL Number: MFCD01114969
• PubChem SID: 160985239
• PubChem CID: 1093119

CALCULATED PROPERTIES

• Acid pKa: 15.423596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1952486
• LogD (pH = 7.4): 2.1952488
• Log P: 2.1952488
• Molar Refractivity: 50.801 cm^3
• Polarizability: 18.358984 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.27

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%