2-{[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid

• ChemBase ID: 119711
• Molecular Formular: C15H10O5S
• Molecular Mass: 302.3019
• Monoisotopic Mass: 302.02489442
• SMILES: C\1(=C/c2sccc2)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)O/C(=C/c1cccs1)/C2=O
• InChI: InChI=1S/C15H10O5S/c16-14(17)8-19-9-3-4-11-12(6-9)20-13(15(11)18)7-10-2-1-5-21-10/h1-7H,8H2,(H,16,17)/b13-7+
• InChIKey: HHFRACDVWIASET-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl]oxy}acetic acid
• IUPAC Traditional name: {[(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy}acetic acid
• Synonyms: (E)-2-((3-oxo-2-(thiophen-2-ylmethylene)-2,3-dihydrobenzofuran-6-yl)oxy)acetic acid

Database IDs

• PubChem SID: 162107879
• PubChem CID: 1944906

CALCULATED PROPERTIES

• Acid pKa: 2.7753768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22674105
• LogD (pH = 7.4): -1.0604563
• Log P: 2.4354677
• Molar Refractivity: 76.484 cm^3
• Polarizability: 28.88382 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true