methyl 3-cyano-1-benzothiophene-2-carboxylate

• ChemBase ID: 89149
• Molecular Formular: C11H7NO2S
• Molecular Mass: 217.24378
• Monoisotopic Mass: 217.01974947
• SMILES: s1c2c(cccc2)c(c1C(=O)OC)C#N
• Canonical SMILES: COC(=O)c1sc2c(c1C#N)cccc2
• InChI: InChI=1S/C11H7NO2S/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,1H3
• InChIKey: AUONLJJLLQNQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-cyano-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 3-cyanobenzo[b]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD03094658
• PubChem SID: 162076033
• PubChem CID: 40153891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.841283
• LogD (pH = 7.4): 2.841283
• Log P: 2.841283
• Molar Refractivity: 56.9291 cm^3
• Polarizability: 22.780603 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant