ethyl 5-(quinolin-2-yl)thiophene-2-carboxylate

• ChemBase ID: 43835
• Molecular Formular: C16H13NO2S
• Molecular Mass: 283.34492
• Monoisotopic Mass: 283.06669966
• SMILES: s1c(ccc1c1nc2c(cc1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H13NO2S/c1-2-19-16(18)15-10-9-14(20-15)13-8-7-11-5-3-4-6-12(11)17-13/h3-10H,2H2,1H3
• InChIKey: PDGVKIURVOPASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(quinolin-2-yl)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-(quinolin-2-yl)thiophene-2-carboxylate
• Synonyms: Ethyl 5-(2-quinolinyl)-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD12498718
• PubChem SID: 162048598
• PubChem CID: 45588309

CALCULATED PROPERTIES

• Molar Refractivity: 78.1914 cm^3
• Polarizability: 32.879093 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4334226
• LogD (pH = 7.4): 4.433843
• Log P: 4.4338484

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%