2-(2,3-dihydro-1H-indene-5-amido)thiophene-3-carboxylic acid

• ChemBase ID: 270542
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)Nc1sccc1C(=O)O
• InChI: InChI=1S/C15H13NO3S/c17-13(16-14-12(15(18)19)6-7-20-14)11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3H2,(H,16,17)(H,18,19)
• InChIKey: HDZMVOKNJNGOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indene-5-amido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1H-indene-5-amido)thiophene-3-carboxylic acid
• Synonyms: 2-(2,3-dihydro-1H-indene-5-amido)thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD13563551
• PubChem SID: 164326452
• PubChem CID: 28366839

CALCULATED PROPERTIES

• Acid pKa: 3.7644072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5902653
• LogD (pH = 7.4): 1.0482645
• Log P: 4.326837
• Molar Refractivity: 77.9946 cm^3
• Polarizability: 28.621933 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 4.125

Product Information

• Purity: 95%