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

• ChemBase ID: 236026
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)C(CC)CC
• Canonical SMILES: CCC(C(=O)Nc1sc2c(c1C(=O)O)CCC2)CC
• InChI: InChI=1S/C14H19NO3S/c1-3-8(4-2)12(16)15-13-11(14(17)18)9-6-5-7-10(9)19-13/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: URHNXJISIWKBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342760
• PubChem SID: 164291936
• PubChem CID: 2080992

CALCULATED PROPERTIES

• Acid pKa: 3.7461321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9835258
• LogD (pH = 7.4): 1.4514134
• Log P: 4.7377615
• Molar Refractivity: 75.6656 cm^3
• Polarizability: 28.266985 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.532

Product Information

• Purity: 95%