2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 311797
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)O)n1c(ccc1C)C
• Canonical SMILES: OC(=O)c1c2CCCCc2sc1n1c(C)ccc1C
• InChI: InChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)14-13(15(17)18)11-5-3-4-6-12(11)19-14/h7-8H,3-6H2,1-2H3,(H,17,18)
• InChIKey: SJKZSURXGGPPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Database IDs

• CAS Number: 433245-13-7
• MDL Number: MFCD03145182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5259054
• LogD (pH = 7.4): 1.1456627
• Log P: 4.5226016
• Molar Refractivity: 87.052 cm^3
• Polarizability: 28.652597 Å^3
• Polar Surface Area: 42.23 Å^2