(2,6-dichloropyridin-4-yl)methyl thiophene-2-carboxylate

• ChemBase ID: 86424
• Molecular Formular: C11H7Cl2NO2S
• Molecular Mass: 288.14978
• Monoisotopic Mass: 286.95745483
• SMILES: n1c(cc(cc1Cl)COC(=O)c1cccs1)Cl
• Canonical SMILES: Clc1cc(COC(=O)c2cccs2)cc(n1)Cl
• InChI: InChI=1S/C11H7Cl2NO2S/c12-9-4-7(5-10(13)14-9)6-16-11(15)8-2-1-3-17-8/h1-5H,6H2
• InChIKey: GFKSPTOLUOOWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichloropyridin-4-yl)methyl thiophene-2-carboxylate
• IUPAC Traditional name: (2,6-dichloropyridin-4-yl)methyl thiophene-2-carboxylate
• Synonyms: (2,6-dichloro-4-pyridyl)methyl thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00113667
• PubChem SID: 162073540
• PubChem CID: 2798857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0448484
• LogD (pH = 7.4): 4.0448484
• Log P: 4.0448484
• Molar Refractivity: 69.1611 cm^3
• Polarizability: 26.11541 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true