ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride

• ChemBase ID: 229398
• Molecular Formular: C16H24Cl2N2O3S
• Molecular Mass: 395.34436
• Monoisotopic Mass: 394.088469
• SMILES: c1(c(sc2c1CC(NC2(C)C)(C)C)NC(=O)CCl)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc2c1CC(C)(C)NC2(C)C.Cl
• InChI: InChI=1S/C16H23ClN2O3S.ClH/c1-6-22-14(21)11-9-7-15(2,3)19-16(4,5)12(9)23-13(11)18-10(20)8-17;/h19H,6-8H2,1-5H3,(H,18,20);1H
• InChIKey: PFRNFHCOCDCPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-5,5,7,7-tetramethyl-4H,6H-thieno[2,3-c]pyridine-3-carboxylate hydrochloride
• Synonyms: ethyl 2-[(chloroacetyl)amino]-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD08447213
• PubChem SID: 164285308
• PubChem CID: 20847878

CALCULATED PROPERTIES

• Acid pKa: 9.920319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1972739
• LogD (pH = 7.4): 2.919368
• Log P: 3.710456
• Molar Refractivity: 93.1695 cm^3
• Polarizability: 35.65338 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.004

Product Information

• Purity: 95%
• Salt Data: HCl