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

• ChemBase ID: 234117
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)C(C)C
• Canonical SMILES: CC(C(=O)Nc1sc2c(c1C(=O)O)CCC2)C
• InChI: InChI=1S/C12H15NO3S/c1-6(2)10(14)13-11-9(12(15)16)7-4-3-5-8(7)17-11/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: IKUUVQWUDCWTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262618
• PubChem SID: 164290027
• PubChem CID: 3599414

CALCULATED PROPERTIES

• Acid pKa: 3.7461405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0943964
• LogD (pH = 7.4): 0.5622812
• Log P: 3.848624
• Molar Refractivity: 66.4636 cm^3
• Polarizability: 24.611454 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%