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

• ChemBase ID: 229545
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: c1(c2c(sc1N)C(NC(C2)(C)C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CC(C)(C)NC2(C)C
• InChI: InChI=1S/C14H22N2O2S/c1-6-18-12(17)9-8-7-13(2,3)16-14(4,5)10(8)19-11(9)15/h16H,6-7,15H2,1-5H3
• InChIKey: HMDPWCUQODNEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5,5,7,7-tetramethyl-4H,6H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: 2-Amino-5,5,7,7-tetramethyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD00469927
• PubChem SID: 164285455
• PubChem CID: 690195

CALCULATED PROPERTIES

• Acid pKa: 17.607462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18203561
• LogD (pH = 7.4): 1.6441988
• Log P: 3.226023
• Molar Refractivity: 78.2537 cm^3
• Polarizability: 30.009304 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.921

Product Information

• Purity: 95%