2,4-dimethyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

• ChemBase ID: 249452
• Molecular Formular: C11H13NO6S
• Molecular Mass: 287.28902
• Monoisotopic Mass: 287.04635814
• SMILES: c1(c(c(sc1N)C(=O)OC)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)Cc1c(sc(c1C(=O)OC)N)C(=O)OC
• InChI: InChI=1S/C11H13NO6S/c1-16-6(13)4-5-7(10(14)17-2)9(12)19-8(5)11(15)18-3/h4,12H2,1-3H3
• InChIKey: WUCNAODMAXHOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
• Synonyms: dimethyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD01315381
• PubChem SID: 164305362
• PubChem CID: 1490788

CALCULATED PROPERTIES

• Acid pKa: 15.820955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6637934
• LogD (pH = 7.4): 1.6637934
• Log P: 1.6637934
• Molar Refractivity: 66.9355 cm^3
• Polarizability: 25.542156 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%