2-(1H-pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase ID: 123190
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)n1cccc1
• Canonical SMILES: OC(=O)c1c2CCCc2sc1n1cccc1
• InChI: InChI=1S/C12H11NO2S/c14-12(15)10-8-4-3-5-9(8)16-11(10)13-6-1-2-7-13/h1-2,6-7H,3-5H2,(H,14,15)
• InChIKey: AFUGGWFQZJEYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• Synonyms: 2-(1H-pyrrol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid; 2-(1H-pyrrol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD09701783
• PubChem SID: 162217543
• PubChem CID: 6618894

CALCULATED PROPERTIES

• Acid pKa: 3.4956388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.65190965
• LogD (pH = 7.4): -0.826002
• Log P: 2.6515
• Molar Refractivity: 72.1516 cm^3
• Polarizability: 23.301844 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.922

Product Information

• Purity: 95%