ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 54110
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c1(N)c(sc2c1c(cc(n2)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1N)c(C)cc(n2)C
• InChI: InChI=1S/C12H14N2O2S/c1-4-16-12(15)10-9(13)8-6(2)5-7(3)14-11(8)17-10/h5H,4,13H2,1-3H3
• InChIKey: NUXMTIQMQARQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 52505-56-3
• MDL Number: MFCD00124672
• PubChem SID: 162058873
• PubChem CID: 334460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9572542
• LogD (pH = 7.4): 2.9576452
• Log P: 2.9576502
• Molar Refractivity: 68.0849 cm^3
• Polarizability: 25.88439 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%