methyl 5-(4-methoxyphenyl)-1-benzothiophene-2-carboxylate

• ChemBase ID: 43520
• Molecular Formular: C17H14O3S
• Molecular Mass: 298.35626
• Monoisotopic Mass: 298.06636531
• SMILES: c1(sc2c(c1)cc(c1ccc(cc1)OC)cc2)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc2c(c1)cc(s2)C(=O)OC
• InChI: InChI=1S/C17H14O3S/c1-19-14-6-3-11(4-7-14)12-5-8-15-13(9-12)10-16(21-15)17(18)20-2/h3-10H,1-2H3
• InChIKey: KGSXDHGGAXYIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-methoxyphenyl)-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(4-methoxyphenyl)-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 5-(4-methoxyphenyl)-1-benzothiophene-2-carboxylate; Methyl 5-(4-methoxyphenyl)benzo[b]thiophene-2-carboxylate

Database IDs

• CAS Number: 924869-09-0
• MDL Number: MFCD08689681
• PubChem SID: 162048283
• PubChem CID: 18526121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.474741
• LogD (pH = 7.4): 4.474741
• Log P: 4.474741
• Molar Refractivity: 82.8069 cm^3
• Polarizability: 34.42797 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%