2-ethyl 5-methyl 3-aminothieno[2,3-b]pyridine-2,5-dicarboxylate

• ChemBase ID: 265443
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: c1(c(c2c(s1)ncc(c2)C(=O)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)cc(cn2)C(=O)OC
• InChI: InChI=1S/C12H12N2O4S/c1-3-18-12(16)9-8(13)7-4-6(11(15)17-2)5-14-10(7)19-9/h4-5H,3,13H2,1-2H3
• InChIKey: UPEDPBITBARSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl 5-methyl 3-aminothieno[2,3-b]pyridine-2,5-dicarboxylate
• IUPAC Traditional name: 2-ethyl 5-methyl 3-aminothieno[2,3-b]pyridine-2,5-dicarboxylate
• Synonyms: 2-ethyl 5-methyl 3-aminothieno[2,3-b]pyridine-2,5-dicarboxylate

Database IDs

• MDL Number: MFCD14705752
• PubChem SID: 164321353
• PubChem CID: 47002403

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3163354
• LogD (pH = 7.4): 2.3163357
• Log P: 2.3163357
• Molar Refractivity: 70.4775 cm^3
• Polarizability: 26.865768 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%