ethyl 2-amino-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

• ChemBase ID: 231740
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1(c(sc(c1C)C(=O)NC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)NC
• InChI: InChI=1S/C10H14N2O3S/c1-4-15-10(14)6-5(2)7(9(13)12-3)16-8(6)11/h4,11H2,1-3H3,(H,12,13)
• InChIKey: BWHSRARJTQMOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• Synonyms: 2-Amino-4-methyl-5-methylcarbamoyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03988762
• PubChem SID: 164287650
• PubChem CID: 2435390

CALCULATED PROPERTIES

• Acid pKa: 14.715152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8212198
• LogD (pH = 7.4): 1.8212198
• Log P: 1.8212199
• Molar Refractivity: 62.5984 cm^3
• Polarizability: 22.961023 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.486

Product Information

• Purity: 95%