ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate

• ChemBase ID: 250898
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: c1(c(sc(c1C)C(=O)OCC)N)C(=O)N
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)N)N
• InChI: InChI=1S/C9H12N2O3S/c1-3-14-9(13)6-4(2)5(7(10)12)8(11)15-6/h3,11H2,1-2H3,(H2,10,12)
• InChIKey: TYAIJSWXQLXFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
• Synonyms: ethyl 5-amino-4-(aminocarbonyl)-3-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01072106
• PubChem SID: 164306808
• PubChem CID: 611221

CALCULATED PROPERTIES

• Acid pKa: 14.325532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5975438
• LogD (pH = 7.4): 1.5975438
• Log P: 1.5975438
• Molar Refractivity: 57.7017 cm^3
• Polarizability: 21.140474 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%