ethyl 3-(2-chloroacetamido)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 247947
• Molecular Formular: C14H15ClN2O3S
• Molecular Mass: 326.7985
• Monoisotopic Mass: 326.04919103
• SMILES: c1(c(c2c(s1)nc(cc2C)C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)CCl)c(C)cc(n2)C
• InChI: InChI=1S/C14H15ClN2O3S/c1-4-20-14(19)12-11(17-9(18)6-15)10-7(2)5-8(3)16-13(10)21-12/h5H,4,6H2,1-3H3,(H,17,18)
• InChIKey: UQNQPTLBUPYUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chloroacetamido)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2-chloroacetamido)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• Synonyms: ethyl 3-[(chloroacetyl)amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD06655494
• PubChem SID: 164303857
• PubChem CID: 4962060

CALCULATED PROPERTIES

• Acid pKa: 10.924921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5567167
• LogD (pH = 7.4): 3.561445
• Log P: 3.5616302
• Molar Refractivity: 83.0007 cm^3
• Polarizability: 31.543283 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.765

Product Information

• Purity: 95%