methyl 3-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate

• ChemBase ID: 83924
• Molecular Formular: C10H5Cl2NO4S
• Molecular Mass: 306.122
• Monoisotopic Mass: 304.93163401
• SMILES: N1(c2c(C(=O)OC)scc2)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: COC(=O)c1sccc1N1C(=O)C(=C(C1=O)Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO4S/c1-17-10(16)7-4(2-3-18-7)13-8(14)5(11)6(12)9(13)15/h2-3H,1H3
• InChIKey: QHLXDUUMOIZYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(3,4-dichloro-2,5-dioxopyrrol-1-yl)thiophene-2-carboxylate
• Synonyms: methyl 3-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01935573
• PubChem SID: 162071040
• PubChem CID: 2781128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9399946
• LogD (pH = 7.4): 1.9399946
• Log P: 1.9399946
• Molar Refractivity: 66.5235 cm^3
• Polarizability: 25.15781 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true