4-ethyl 2-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 26333
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: c1(c(sc(c1C)C(=O)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)OC
• InChI: InChI=1S/C10H13NO4S/c1-4-15-9(12)6-5(2)7(10(13)14-3)16-8(6)11/h4,11H2,1-3H3
• InChIKey: NWBZZEHPWCFYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01147352
• PubChem SID: 160989640
• PubChem CID: 785129

CALCULATED PROPERTIES

• Acid pKa: 15.969611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7503805
• LogD (pH = 7.4): 2.7503805
• Log P: 2.7503805
• Molar Refractivity: 60.6486 cm^3
• Polarizability: 22.730326 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.255

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%