methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[2,3-c]pyridin-6-yl}acetate

• ChemBase ID: 65032
• Molecular Formular: C16H16ClNO2S
• Molecular Mass: 321.82174
• Monoisotopic Mass: 321.05902744
• SMILES: N1(CCc2c(C1)scc2)C(C(=O)OC)c1ccccc1Cl
• Canonical SMILES: COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)scc2
• InChI: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-11-7-9-21-14(11)10-18/h2-5,7,9,15H,6,8,10H2,1H3
• InChIKey: ZEIGZKQSYIWMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[2,3-c]pyridin-6-yl}acetate
• IUPAC Traditional name: methyl 2-(2-chlorophenyl)-2-{4H,5H,7H-thieno[2,3-c]pyridin-6-yl}acetate
• Synonyms: Methyl 2-(2-chlorophenyl)-2-(4,5-dihydrothieno-[2,3-c]pyridin-6(7H)-yl)acetate; Methyl 2-(2-chlorophenyl)-2-(4,5-dihydrothieno[2,3-c]pyridin-6(7H)-yl)acetate

Database IDs

• CAS Number: 144457-43-2
• MDL Number: MFCD12963847
• PubChem SID: 162030771
• PubChem CID: 46781055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7609375
• LogD (pH = 7.4): 4.0270553
• Log P: 4.031764
• Molar Refractivity: 84.8166 cm^3
• Polarizability: 32.981842 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%