methyl 2-(3-oxobutanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase ID: 231561
• Molecular Formular: C13H15NO4S
• Molecular Mass: 281.3275
• Monoisotopic Mass: 281.07217897
• SMILES: c1(c(c2c(s1)CCC2)C(=O)OC)NC(=O)CC(=O)C
• Canonical SMILES: COC(=O)c1c(NC(=O)CC(=O)C)sc2c1CCC2
• InChI: InChI=1S/C13H15NO4S/c1-7(15)6-10(16)14-12-11(13(17)18-2)8-4-3-5-9(8)19-12/h3-6H2,1-2H3,(H,14,16)
• InChIKey: FNBRBRMSLJIFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxobutanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(3-oxobutanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• Synonyms: 2-(3-Oxo-butyrylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD03470498
• PubChem SID: 164287471
• PubChem CID: 4354029

CALCULATED PROPERTIES

• Acid pKa: 9.690487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1728225
• LogD (pH = 7.4): 3.1706681
• Log P: 3.17285
• Molar Refractivity: 71.9265 cm^3
• Polarizability: 26.813915 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.987

Product Information

• Purity: 95%