methyl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate

• ChemBase ID: 81641
• Molecular Formular: C10H7NO4S
• Molecular Mass: 237.23188
• Monoisotopic Mass: 237.00957871
• SMILES: N1(c2c(C(=O)OC)scc2)C(=O)C=CC1=O
• Canonical SMILES: COC(=O)c1sccc1N1C(=O)C=CC1=O
• InChI: InChI=1S/C10H7NO4S/c1-15-10(14)9-6(4-5-16-9)11-7(12)2-3-8(11)13/h2-5H,1H3
• InChIKey: HPNPTFJOBHCYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate
• Synonyms: methyl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate

Database IDs

• CAS Number: 465514-23-2
• MDL Number: MFCD00112920
• PubChem SID: 162068760
• PubChem CID: 2777562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1620893
• LogD (pH = 7.4): 1.16209
• Log P: 1.16209
• Molar Refractivity: 56.9409 cm^3
• Polarizability: 21.25329 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%; 97%