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

• ChemBase ID: 232075
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: c1(c(sc(c1C)C(=O)N)N)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(N)sc(c1C)C(=O)N
• InChI: InChI=1S/C10H14N2O4S/c1-5-6(10(14)16-4-3-15-2)9(12)17-7(5)8(11)13/h3-4,12H2,1-2H3,(H2,11,13)
• InChIKey: VPAKSFAYTHVWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
• Synonyms: 2-Amino-5-carbamoyl-4-methyl-thiophene-3-carboxylic acid 2-methoxy-ethyl ester

Database IDs

• MDL Number: MFCD04621685
• PubChem SID: 164287985
• PubChem CID: 2394001

CALCULATED PROPERTIES

• Acid pKa: 14.366128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1937604
• LogD (pH = 7.4): 1.1937604
• Log P: 1.1937604
• Molar Refractivity: 63.9966 cm^3
• Polarizability: 23.716248 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.461

Product Information

• Purity: 95%