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

• ChemBase ID: 121484
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: c1(c(n2c(ccc2C)C)c2c(s1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1n1c(C)ccc1C)CCCC2
• InChI: InChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)13-11-5-3-4-6-12(11)19-14(13)15(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)
• InChIKey: DAAHOEKJSSYDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215837
• PubChem CID: 754329

CALCULATED PROPERTIES

• Acid pKa: 3.3756058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1897476
• LogD (pH = 7.4): -0.21311863
• Log P: 3.3055
• Molar Refractivity: 87.6762 cm^3
• Polarizability: 29.299545 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true