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

• ChemBase ID: 83934
• Molecular Formular: C22H18ClN3O4S
• Molecular Mass: 455.91402
• Monoisotopic Mass: 455.07065475
• SMILES: N1(c2c(C(=O)OC)scc2)C(=O)C(=C(C1=O)[n+]1ccccc1)Nc1ccc(cc1)C.[Cl-]
• Canonical SMILES: COC(=O)c1sccc1N1C(=O)C(=C(C1=O)Nc1ccc(cc1)C)[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C22H17N3O4S.ClH/c1-14-6-8-15(9-7-14)23-17-18(24-11-4-3-5-12-24)21(27)25(20(17)26)16-10-13-30-19(16)22(28)29-2;/h3-13H,1-2H3;1H
• InChIKey: FSPQJYPVCUGSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935581
• PubChem SID: 162071050
• PubChem CID: 2781145

CALCULATED PROPERTIES

• Acid pKa: 9.3531885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1270771
• LogD (pH = 7.4): -1.1315887
• Log P: -1.1270192
• Molar Refractivity: 115.7026 cm^3
• Polarizability: 42.633087 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true