2-chloropyridin-3-yl thiophene-2-carboxylate

• ChemBase ID: 79118
• Molecular Formular: C10H6ClNO2S
• Molecular Mass: 239.67814
• Monoisotopic Mass: 238.98077712
• SMILES: O(c1cccnc1Cl)C(=O)c1cccs1
• Canonical SMILES: Clc1ncccc1OC(=O)c1cccs1
• InChI: InChI=1S/C10H6ClNO2S/c11-9-7(3-1-5-12-9)14-10(13)8-4-2-6-15-8/h1-6H
• InChIKey: IXMUCEMQJLTPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridin-3-yl thiophene-2-carboxylate
• IUPAC Traditional name: 2-chloropyridin-3-yl thiophene-2-carboxylate
• Synonyms: 2-chloro-3-pyridyl thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD00177815
• PubChem SID: 162043881
• PubChem CID: 2774709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.15411
• LogD (pH = 7.4): 3.154112
• Log P: 3.154112
• Molar Refractivity: 58.46 cm^3
• Polarizability: 22.2927 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true