[3-ethoxycarbonyl-2-(4-methylphenyl)sulfanyl-5-oxidanyl-1-benzofuran-4-yl]methyl-dimethyl-azanium chloride

Systemtic Name: [3-ethoxycarbonyl-2-(4-methylphenyl)sulfanyl-5-oxidanyl-1-benzofuran-4-yl]methyl-dimethyl-azanium chloride Openeye Name: [3-ethoxycarbonyl-5-hydroxy-2-(p-tolylsulfanyl)benzofuran-4-yl]methyl-dimethyl-ammonium chloride CAS Name: [3-ethoxycarbonyl-5-hydroxy-2-[(4-methylphenyl)thio]-4-benzofuranyl]methyl-dimethylammonium chloride IUPAC Name: [3-ethoxycarbonyl-5-hydroxy-2-(4-methylphenyl)sulfanyl-1-benzofuran-4-yl]methyl-dimethylazanium chloride Traditional Name: [3-carbethoxy-5-hydroxy-2-(p-tolylthio)benzofuran-4-yl]methyl-dimethyl-ammonium chloride Formula: C21H24ClNO4S MolecularWeight: 421.93756

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)SC3=CC=C(C=C3)C.[Cl-]

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)SC3=CC=C(C=C3)C.[Cl-]

InChI

InChI=1S/C21H23NO4S.ClH/c1-5-25-20(24)19-18-15(12-22(3)4)16(23)10-11-17(18)26-21(19)27-14-8-6-13(2)7-9-14;/h6-11,23H,5,12H2,1-4H3;1H