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

Systemtic Name: [3-ethoxycarbonyl-5-oxidanyl-2-(phenylsulfanylmethyl)-1-benzofuran-4-yl]methyl-dimethyl-azanium chloride Openeye Name: [3-ethoxycarbonyl-5-hydroxy-2-(phenylsulfanylmethyl)benzofuran-4-yl]methyl-dimethyl-ammonium chloride CAS Name: [3-ethoxycarbonyl-5-hydroxy-2-[(phenylthio)methyl]-4-benzofuranyl]methyl-dimethylammonium chloride IUPAC Name: [3-ethoxycarbonyl-5-hydroxy-2-(phenylsulfanylmethyl)-1-benzofuran-4-yl]methyl-dimethylazanium chloride Traditional Name: [3-carbethoxy-5-hydroxy-2-[(phenylthio)methyl]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)CSC3=CC=CC=C3.[Cl-]

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)C[NH+](C)C)CSC3=CC=CC=C3.[Cl-]

InChI

InChI=1S/C21H23NO4S.ClH/c1-4-25-21(24)20-18(13-27-14-8-6-5-7-9-14)26-17-11-10-16(23)15(19(17)20)12-22(2)3;/h5-11,23H,4,12-13H2,1-3H3;1H