1-{4-[(3,4-dichlorophenyl)amino]-1-[2-(methoxycarbonyl)thiophen-3-yl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-4-methyl-1$l^{5}-pyridin-1-ylium chloride

• ChemBase ID: 83931
• Molecular Formular: C22H16Cl3N3O4S
• Molecular Mass: 524.80414
• Monoisotopic Mass: 522.99271005
• SMILES: N1(c2c(C(=O)OC)scc2)C(=O)C(=C(C1=O)[n+]1ccc(cc1)C)Nc1ccc(c(c1)Cl)Cl.[Cl-]
• Canonical SMILES: COC(=O)c1sccc1N1C(=O)C(=C(C1=O)Nc1ccc(c(c1)Cl)Cl)[n+]1ccc(cc1)C.[Cl-]
• InChI: InChI=1S/C22H15Cl2N3O4S.ClH/c1-12-5-8-26(9-6-12)18-17(25-13-3-4-14(23)15(24)11-13)20(28)27(21(18)29)16-7-10-32-19(16)22(30)31-2;/h3-11H,1-2H3;1H
• InChIKey: RAODSALVADTFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3,4-dichlorophenyl)amino]-1-[2-(methoxycarbonyl)thiophen-3-yl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-4-methyl-1$l^{5}-pyridin-1-ylium chloride
• IUPAC Traditional name: 1-{4-[(3,4-dichlorophenyl)amino]-1-[2-(methoxycarbonyl)thiophen-3-yl]-2,5-dioxopyrrol-3-yl}-4-methyl-1$l^{5}-pyridin-1-ylium chloride
• Synonyms: 1-{4-(3,4-dichloroanilino)-1-[2-(methoxycarbonyl)-3-thienyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-4-methylpyridinium chloride

Database IDs

• MDL Number: MFCD01935578
• PubChem SID: 162071047
• PubChem CID: 2781137

CALCULATED PROPERTIES

• Acid pKa: 9.199214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08098768
• LogD (pH = 7.4): 0.07457222
• Log P: 0.081070185
• Molar Refractivity: 125.3122 cm^3
• Polarizability: 46.48826 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false