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

• ChemBase ID: 236020
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)C1CC1C
• Canonical SMILES: CC1CC1C(=O)Nc1sc2c(c1C(=O)O)CCC2
• InChI: InChI=1S/C13H15NO3S/c1-6-5-8(6)11(15)14-12-10(13(16)17)7-3-2-4-9(7)18-12/h6,8H,2-5H2,1H3,(H,14,15)(H,16,17)
• InChIKey: YJLHVXFELSTLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylcyclopropaneamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(2-methylcyclopropaneamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• Synonyms: 2-{[(2-methylcyclopropyl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD06342759
• PubChem SID: 164291930
• PubChem CID: 3836482

CALCULATED PROPERTIES

• Acid pKa: 3.7461276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9176773
• LogD (pH = 7.4): 0.38556647
• Log P: 3.6719172
• Molar Refractivity: 69.21 cm^3
• Polarizability: 25.727701 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.509

Product Information

• Purity: 95%