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

• ChemBase ID: 26276
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: c1(c(sc(c1C)C(=O)OC)N)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1c(N)sc(c1C)C(=O)OC
• InChI: InChI=1S/C11H15NO4S/c1-4-5-16-10(13)7-6(2)8(11(14)15-3)17-9(7)12/h4-5,12H2,1-3H3
• InChIKey: IFISJQMZJNEHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438532-72-0
• MDL Number: MFCD02056500
• PubChem SID: 160989583
• PubChem CID: 607622

CALCULATED PROPERTIES

• Acid pKa: 15.969203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.272903
• LogD (pH = 7.4): 3.272903
• Log P: 3.272903
• Molar Refractivity: 65.1726 cm^3
• Polarizability: 24.551073 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false