6-bromanyl-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-1-benzofuran-5-olate

Systemtic Name: 6-bromanyl-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-1-benzofuran-5-olate Openeye Name: 6-bromo-4-[(dimethylammonio)methyl]-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)benzofuran-5-olate CAS Name: 6-bromo-4-[(dimethylammonio)methyl]-3-ethoxycarbonyl-2-[(phenylthio)methyl]-5-benzofuranolate IUPAC Name: 6-bromo-4-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-1-benzofuran-5-olate Traditional Name: 6-bromo-3-carbethoxy-4-[(dimethylammonio)methyl]-2-[(phenylthio)methyl]benzofuran-5-olate Formula: C21H22BrNO4S MolecularWeight: 464.37268

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=CC(=C(C(=C21)C[NH+](C)C)[O-])Br)CSC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(OC2=CC(=C(C(=C21)C[NH+](C)C)[O-])Br)CSC3=CC=CC=C3

InChI

InChI=1S/C21H22BrNO4S/c1-4-26-21(25)19-17(12-28-13-8-6-5-7-9-13)27-16-10-15(22)20(24)14(18(16)19)11-23(2)3/h5-10,24H,4,11-12H2,1-3H3