methyl 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

• ChemBase ID: 95763
• Molecular Formular: C10H5ClF3NO2S
• Molecular Mass: 295.6654096
• Monoisotopic Mass: 294.96816175
• SMILES: s1cc(c2c1c(cc(n2)Cl)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1csc2c1nc(Cl)cc2C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO2S/c1-17-9(16)4-3-18-8-5(10(12,13)14)2-6(11)15-7(4)8/h2-3H,1H3
• InChIKey: GVXHSMAJJFVLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate

Database IDs

• CAS Number: 648859-81-8
• MDL Number: MFCD01312365
• PubChem SID: 162082412
• PubChem CID: 2780353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7229958
• LogD (pH = 7.4): 3.7229958
• Log P: 3.7229958
• Molar Refractivity: 60.7343 cm^3
• Polarizability: 23.3491 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%