2-methyl 4-propan-2-yl 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 26343
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: c1(c(sc(c1C)C(=O)OC)N)C(=O)OC(C)C
• Canonical SMILES: COC(=O)c1sc(c(c1C)C(=O)OC(C)C)N
• InChI: InChI=1S/C11H15NO4S/c1-5(2)16-10(13)7-6(3)8(11(14)15-4)17-9(7)12/h5H,12H2,1-4H3
• InChIKey: WSHBOZGUVXCKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl 4-propan-2-yl 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 4-isopropyl 2-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 4-Isopropyl 2-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD01993621
• PubChem SID: 160989650
• PubChem CID: 4172651

CALCULATED PROPERTIES

• Acid pKa: 15.963763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1669555
• LogD (pH = 7.4): 3.1669555
• Log P: 3.1669555
• Molar Refractivity: 65.0674 cm^3
• Polarizability: 24.551083 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false