6-bromanyl-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-4-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-5-olate

Systemtic Name: 6-bromanyl-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-4-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-5-olate Openeye Name: 6-bromo-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-4-(pyrrolidin-1-ium-1-ylmethyl)benzofuran-5-olate CAS Name: 6-bromo-3-ethoxycarbonyl-2-[(phenylthio)methyl]-4-(1-pyrrolidin-1-iumylmethyl)-5-benzofuranolate IUPAC Name: 6-bromo-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-4-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-5-olate Traditional Name: 6-bromo-3-carbethoxy-2-[(phenylthio)methyl]-4-(pyrrolidin-1-ium-1-ylmethyl)benzofuran-5-olate Formula: C23H24BrNO4S MolecularWeight: 490.40996

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=CC(=C(C(=C21)C[NH+]3CCCC3)[O-])Br)CSC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(OC2=CC(=C(C(=C21)C[NH+]3CCCC3)[O-])Br)CSC4=CC=CC=C4

InChI

InChI=1S/C23H24BrNO4S/c1-2-28-23(27)21-19(14-30-15-8-4-3-5-9-15)29-18-12-17(24)22(26)16(20(18)21)13-25-10-6-7-11-25/h3-5,8-9,12,26H,2,6-7,10-11,13-14H2,1H3