4-ethyl 2-prop-2-en-1-yl 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 231985
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: c1(c(sc(c1C)C(=O)OCC=C)N)C(=O)OCC
• Canonical SMILES: C=CCOC(=O)c1sc(c(c1C)C(=O)OCC)N
• InChI: InChI=1S/C12H15NO4S/c1-4-6-17-12(15)9-7(3)8(10(13)18-9)11(14)16-5-2/h4H,1,5-6,13H2,2-3H3
• InChIKey: LDJGWUJEDBDFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl 2-prop-2-en-1-yl 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 4-ethyl 2-prop-2-en-1-yl 5-amino-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 5-Amino-3-methyl-thiophene-2,4-dicarboxylic acid 2-allyl ester 4-ethyl ester

Database IDs

• MDL Number: MFCD04065873
• PubChem SID: 164287895
• PubChem CID: 1578119

CALCULATED PROPERTIES

• Acid pKa: 15.96082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4816303
• LogD (pH = 7.4): 3.4816303
• Log P: 3.4816303
• Molar Refractivity: 69.8113 cm^3
• Polarizability: 26.124903 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.775

Product Information

• Purity: 95%