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

• ChemBase ID: 231844
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: c1(c(sc2c1CCN(C2)CCC)N)C(=O)OCC
• Canonical SMILES: CCCN1CCc2c(C1)sc(c2C(=O)OCC)N
• InChI: InChI=1S/C13H20N2O2S/c1-3-6-15-7-5-9-10(8-15)18-12(14)11(9)13(16)17-4-2/h3-8,14H2,1-2H3
• InChIKey: RLBZVCJFQNEUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01557891
• PubChem SID: 164287754
• PubChem CID: 912165

CALCULATED PROPERTIES

• Acid pKa: 17.64631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3748378
• LogD (pH = 7.4): 2.1465027
• Log P: 3.0940979
• Molar Refractivity: 74.707 cm^3
• Polarizability: 28.173431 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 3.349

Product Information

• Purity: 95%