2-chloropyridin-3-yl 1-benzothiophene-2-carboxylate

• ChemBase ID: 79120
• Molecular Formular: C14H8ClNO2S
• Molecular Mass: 289.73682
• Monoisotopic Mass: 288.99642718
• SMILES: s1c(cc2c1cccc2)C(=O)Oc1c(nccc1)Cl
• Canonical SMILES: O=C(c1cc2c(s1)cccc2)Oc1cccnc1Cl
• InChI: InChI=1S/C14H8ClNO2S/c15-13-10(5-3-7-16-13)18-14(17)12-8-9-4-1-2-6-11(9)19-12/h1-8H
• InChIKey: MJUROXWMOSFAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridin-3-yl 1-benzothiophene-2-carboxylate
• IUPAC Traditional name: 2-chloropyridin-3-yl 1-benzothiophene-2-carboxylate
• Synonyms: 2-chloro-3-pyridyl benzo[b]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00113273
• PubChem SID: 162043883
• PubChem CID: 2774713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.249693
• LogD (pH = 7.4): 4.249695
• Log P: 4.249695
• Molar Refractivity: 74.6943 cm^3
• Polarizability: 29.726877 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true