4-tert-butyl 2-ethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 254570
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: c1(c(sc(c1C)C(=O)OCC)N)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1sc(c(c1C)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C13H19NO4S/c1-6-17-12(16)9-7(2)8(10(14)19-9)11(15)18-13(3,4)5/h6,14H2,1-5H3
• InChIKey: QYLQUYTXTCGZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 2-ethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 2-ethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 4-tert-butyl 2-ethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD02090914
• PubChem SID: 164310480
• PubChem CID: 603372

CALCULATED PROPERTIES

• Acid pKa: 15.954208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8043401
• LogD (pH = 7.4): 3.8043401
• Log P: 3.8043401
• Molar Refractivity: 74.4542 cm^3
• Polarizability: 28.200888 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 4.238

Product Information

• Purity: 95%