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

• ChemBase ID: 116224
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c1(c(sc2c1CCN(C(=O)OCC)C2)N)C#N
• Canonical SMILES: CCOC(=O)N1CCc2c(C1)sc(c2C#N)N
• InChI: InChI=1S/C11H13N3O2S/c1-2-16-11(15)14-4-3-7-8(5-12)10(13)17-9(7)6-14/h2-4,6,13H2,1H3
• InChIKey: IUOVJOCPOBNISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03783487
• PubChem SID: 162101008
• PubChem CID: 2816609

CALCULATED PROPERTIES

• Acid pKa: 19.095514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2635721
• LogD (pH = 7.4): 1.2635721
• Log P: 1.2635721
• Molar Refractivity: 65.0255 cm^3
• Polarizability: 24.256481 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.55

Product Information

• Purity: 95+%