4-benzyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

• ChemBase ID: 124496
• Molecular Formular: C14H11NO2S
• Molecular Mass: 257.30764
• Monoisotopic Mass: 257.0510496
• SMILES: n1(c(cc2c1ccs2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cc2c(n1Cc1ccccc1)ccs2
• InChI: InChI=1S/C14H11NO2S/c16-14(17)12-8-13-11(6-7-18-13)15(12)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
• InChIKey: JTMIZOCJKADUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
• IUPAC Traditional name: 4-benzylthieno[3,2-b]pyrrole-5-carboxylic acid
• Synonyms: 4-benzyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

Database IDs

• PubChem SID: 162218849
• PubChem CID: 1455125

CALCULATED PROPERTIES

• Acid pKa: 3.3657827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3640321
• LogD (pH = 7.4): 0.07297597
• Log P: 3.4842892
• Molar Refractivity: 70.6774 cm^3
• Polarizability: 27.863695 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true