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

• ChemBase ID: 35409
• Molecular Formular: C12H16N2O3S
• Molecular Mass: 268.33204
• Monoisotopic Mass: 268.08816338
• SMILES: c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C12H16N2O3S/c1-3-17-12(16)10-8-4-5-14(7(2)15)6-9(8)18-11(10)13/h3-6,13H2,1-2H3
• InChIKey: ZBZSPXFRUVXRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-acetyl-2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-acetyl-2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate; Ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno-[2,3-c]pyridine-3-carboxylate; 6-Acetyl-2-amino-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 24237-43-2
• MDL Number: MFCD01750487
• PubChem SID: 160998716
• PubChem CID: 212358

CALCULATED PROPERTIES

• Acid pKa: 17.469835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4416617
• LogD (pH = 7.4): 1.4416617
• Log P: 1.4416617
• Molar Refractivity: 69.7056 cm^3
• Polarizability: 26.165598 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.546

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%