methyl 3-amino-6-ethyl-5-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 76665
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: s1c(c(c2c1nc(c(c2)C)CC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)cc(c(n2)CC)C
• InChI: InChI=1S/C12H14N2O2S/c1-4-8-6(2)5-7-9(13)10(12(15)16-3)17-11(7)14-8/h5H,4,13H2,1-3H3
• InChIKey: GMPOGLQEMUIFSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-ethyl-5-methylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-ethyl-5-methylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: Methyl 3-amino-6-ethyl-5-methylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD03990525
• PubChem SID: 162041569
• PubChem CID: 1415462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.301287
• LogD (pH = 7.4): 3.3013768
• Log P: 3.301378
• Molar Refractivity: 67.9632 cm^3
• Polarizability: 25.882938 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant