6-ethyl 3-methyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate

• ChemBase ID: 116223
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: c1(c(sc2c1CCN(C(=O)OCC)C2)N)C(=O)OC
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)sc(c2C(=O)OC)N
• InChI: InChI=1S/C12H16N2O4S/c1-3-18-12(16)14-5-4-7-8(6-14)19-10(13)9(7)11(15)17-2/h3-6,13H2,1-2H3
• InChIKey: YYMWWBSMGRVGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl 3-methyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• IUPAC Traditional name: 6-ethyl 3-methyl 2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• Synonyms: 6-ethyl 3-methyl 2-amino-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate

Database IDs

• MDL Number: MFCD06797743
• PubChem SID: 162100960
• PubChem CID: 2761393

CALCULATED PROPERTIES

• Acid pKa: 17.47648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.060953
• LogD (pH = 7.4): 2.060953
• Log P: 2.060953
• Molar Refractivity: 71.3292 cm^3
• Polarizability: 26.911314 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.83

Product Information

• Purity: 95+%