2-{[2-(thiophen-2-yl)-1H-indol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 270697
• Molecular Formular: C14H11NO2S2
• Molecular Mass: 289.37264
• Monoisotopic Mass: 289.0231206
• SMILES: c1(c(c2c([nH]1)cccc2)SCC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)CSc1c([nH]c2c1cccc2)c1cccs1
• InChI: InChI=1S/C14H11NO2S2/c16-12(17)8-19-14-9-4-1-2-5-10(9)15-13(14)11-6-3-7-18-11/h1-7,15H,8H2,(H,16,17)
• InChIKey: JKGNHXYZSCQLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(thiophen-2-yl)-1H-indol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(thiophen-2-yl)-1H-indol-3-yl]sulfanyl}acetic acid
• Synonyms: 2-{[2-(thiophen-2-yl)-1H-indol-3-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD00430826
• PubChem SID: 164326607
• PubChem CID: 674281

CALCULATED PROPERTIES

• Acid pKa: 4.8932633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.509052
• LogD (pH = 7.4): 0.74253654
• Log P: 3.2112489
• Molar Refractivity: 78.0392 cm^3
• Polarizability: 32.388863 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.868

Product Information

• Purity: 95%