4-[(dimethylazaniumyl)methyl]-2-[(4-methylphenyl)sulfanylmethyl]-5-oxidanyl-1-benzofuran-3-carboxylate

Systemtic Name: 4-[(dimethylazaniumyl)methyl]-2-[(4-methylphenyl)sulfanylmethyl]-5-oxidanyl-1-benzofuran-3-carboxylate Openeye Name: 4-[(dimethylammonio)methyl]-5-hydroxy-2-(p-tolylsulfanylmethyl)benzofuran-3-carboxylate CAS Name: 4-[(dimethylammonio)methyl]-5-hydroxy-2-[[(4-methylphenyl)thio]methyl]-3-benzofurancarboxylate IUPAC Name: 4-[(dimethylazaniumyl)methyl]-5-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]-1-benzofuran-3-carboxylate Traditional Name: 4-[(dimethylammonio)methyl]-5-hydroxy-2-[(p-tolylthio)methyl]benzofuran-3-carboxylate Formula: C20H21NO4S MolecularWeight: 371.45004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC2=C(C3=C(O2)C=CC(=C3C[NH+](C)C)O)C(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SCC2=C(C3=C(O2)C=CC(=C3C[NH+](C)C)O)C(=O)[O-]

InChI

InChI=1S/C20H21NO4S/c1-12-4-6-13(7-5-12)26-11-17-19(20(23)24)18-14(10-21(2)3)15(22)8-9-16(18)25-17/h4-9,22H,10-11H2,1-3H3,(H,23,24)