4-ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 231843
• Molecular Formular: C12H17NO5S
• Molecular Mass: 287.33208
• Monoisotopic Mass: 287.08274365
• SMILES: c1(c(sc(c1C)C(=O)OCCOC)N)C(=O)OCC
• Canonical SMILES: COCCOC(=O)c1sc(c(c1C)C(=O)OCC)N
• InChI: InChI=1S/C12H17NO5S/c1-4-17-11(14)8-7(2)9(19-10(8)13)12(15)18-6-5-16-3/h4-6,13H2,1-3H3
• InChIKey: KHLUOAZWYONYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 4-ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 5-Amino-3-methyl-thiophene-2,4-dicarboxylic acid 4-ethyl ester 2-(2-methoxy-ethyl) ester

Database IDs

• MDL Number: MFCD04610259
• PubChem SID: 164287753
• PubChem CID: 1573152

CALCULATED PROPERTIES

• Acid pKa: 15.963352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.703405
• LogD (pH = 7.4): 2.703405
• Log P: 2.703405
• Molar Refractivity: 71.6921 cm^3
• Polarizability: 27.122478 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%