methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate

• ChemBase ID: 121005
• Molecular Formular: C10H8FNO2S
• Molecular Mass: 225.2394232
• Monoisotopic Mass: 225.02597772
• SMILES: c1(c(c2c(s1)cccc2F)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)c(F)ccc2
• InChI: InChI=1S/C10H8FNO2S/c1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h2-4H,12H2,1H3
• InChIKey: WOWVQQVKSSAEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-fluoro-1-benzothiophene-2-carboxylate
• Synonyms: methyl 3-amino-4-fluorobenzo[b]thiophene-2-carboxylate

Database IDs

• PubChem SID: 162215358
• PubChem CID: 2759752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.948963
• LogD (pH = 7.4): 2.948963
• Log P: 2.948963
• Molar Refractivity: 56.1243 cm^3
• Polarizability: 21.761627 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true