3-oxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 17056
• Molecular Formular: C14H11NO3S
• Molecular Mass: 273.30704
• Monoisotopic Mass: 273.04596422
• SMILES: c12c(CN(C2=O)Cc2cccs2)cccc1C(=O)O
• Canonical SMILES: O=C1N(Cc2cccs2)Cc2c1c(ccc2)C(=O)O
• InChI: InChI=1S/C14H11NO3S/c16-13-12-9(3-1-5-11(12)14(17)18)7-15(13)8-10-4-2-6-19-10/h1-6H,7-8H2,(H,17,18)
• InChIKey: VWVPWLGLDOABBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-4-carboxylic acid
• Synonyms: 3-Oxo-2-thiophen-2-ylmethyl-2,3-dihydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06245583
• PubChem SID: 160980363
• PubChem CID: 1419092

CALCULATED PROPERTIES

• Acid pKa: 3.6131394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43471518
• LogD (pH = 7.4): -1.0210086
• Log P: 2.3174028
• Molar Refractivity: 72.2431 cm^3
• Polarizability: 26.736153 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false