1-(2-acetyl-5-tert-butylthiophen-3-yl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 81721
• Molecular Formular: C15H17NO3S
• Molecular Mass: 291.36538
• Monoisotopic Mass: 291.09291441
• SMILES: N1(c2c(sc(c2)C(C)(C)C)C(=O)C)C(=O)C=C(C1=O)C
• Canonical SMILES: CC1=CC(=O)N(C1=O)c1cc(sc1C(=O)C)C(C)(C)C
• InChI: InChI=1S/C15H17NO3S/c1-8-6-12(18)16(14(8)19)10-7-11(15(3,4)5)20-13(10)9(2)17/h6-7H,1-5H3
• InChIKey: SOSSYFHGBGQUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-acetyl-5-tert-butylthiophen-3-yl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-acetyl-5-tert-butylthiophen-3-yl)-3-methylpyrrole-2,5-dione
• Synonyms: 1-[2-acetyl-5-(tert-butyl)-3-thienyl]-3-methyl-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD01570141
• PubChem SID: 162068840
• PubChem CID: 2777673

CALCULATED PROPERTIES

• Acid pKa: 14.581157
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.789305
• LogD (pH = 7.4): 2.7893066
• Log P: 2.7893066
• Molar Refractivity: 78.1255 cm^3
• Polarizability: 29.562914 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true