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

• ChemBase ID: 234469
• Molecular Formular: C13H11NO3S2
• Molecular Mass: 293.36134
• Monoisotopic Mass: 293.01803522
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)c1sccc1
• Canonical SMILES: O=C(c1cccs1)Nc1sc2c(c1C(=O)O)CCC2
• InChI: InChI=1S/C13H11NO3S2/c15-11(9-5-2-6-18-9)14-12-10(13(16)17)7-3-1-4-8(7)19-12/h2,5-6H,1,3-4H2,(H,14,15)(H,16,17)
• InChIKey: ZFDKMZPINGTQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(thiophene-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• Synonyms: 2-[(thien-2-ylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD01925476
• PubChem SID: 164290379
• PubChem CID: 741713

CALCULATED PROPERTIES

• Acid pKa: 3.7448065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6167035
• LogD (pH = 7.4): 1.0828985
• Log P: 4.3721576
• Molar Refractivity: 74.8226 cm^3
• Polarizability: 27.374859 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.837

Product Information

• Purity: 95%