methyl 6-chlorothieno[3,2-b]pyridine-3-carboxylate

• ChemBase ID: 88645
• Molecular Formular: C9H6ClNO2S
• Molecular Mass: 227.66744
• Monoisotopic Mass: 226.98077712
• SMILES: n1c2c(cc(c1)Cl)scc2C(=O)OC
• Canonical SMILES: COC(=O)c1csc2c1ncc(c2)Cl
• InChI: InChI=1S/C9H6ClNO2S/c1-13-9(12)6-4-14-7-2-5(10)3-11-8(6)7/h2-4H,1H3
• InChIKey: VFXWJQBXXPWBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chlorothieno[3,2-b]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chlorothieno[3,2-b]pyridine-3-carboxylate
• Synonyms: 6-Chloro-3-(methoxycarbonyl)thieno[3,2-b]pyridine; Methyl 6-chlorothieno[3,2-b]pyridine-3-carboxylate

Database IDs

• CAS Number: 952182-43-3
• PubChem SID: 162075566
• PubChem CID: 45073293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6249685
• LogD (pH = 7.4): 2.6249702
• Log P: 2.6249702
• Molar Refractivity: 53.6993 cm^3
• Polarizability: 21.965565 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant