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

• ChemBase ID: 234471
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)C(C)(C)C
• Canonical SMILES: OC(=O)c1c(sc2c1CCC2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H17NO3S/c1-13(2,3)12(17)14-10-9(11(15)16)7-5-4-6-8(7)18-10/h4-6H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: KKNJRZRZFPXFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357376
• PubChem SID: 164290381
• PubChem CID: 3764936

CALCULATED PROPERTIES

• Acid pKa: 3.7460694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.650342
• LogD (pH = 7.4): 1.1182553
• Log P: 4.4046383
• Molar Refractivity: 70.9646 cm^3
• Polarizability: 26.438133 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.873

Product Information

• Purity: 95%