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

• ChemBase ID: 116222
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C11H14N2O3S/c1-6(14)13-4-3-7-8(5-13)17-10(12)9(7)11(15)16-2/h3-5,12H2,1-2H3
• InChIKey: AZLWMKMOYRESGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-acetyl-2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-acetyl-2-amino-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD11986729
• PubChem SID: 162102335
• PubChem CID: 33678236

CALCULATED PROPERTIES

• Acid pKa: 17.476809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0848536
• LogD (pH = 7.4): 1.0848538
• Log P: 1.0848538
• Molar Refractivity: 64.957 cm^3
• Polarizability: 24.340801 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.2

Product Information

• Purity: 95+%