ethyl 5-bromanyl-3-[(1-oxidanidylpyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate

Systemtic Name: ethyl 5-bromanyl-3-[(1-oxidanidylpyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate Openeye Name: ethyl 5-bromo-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzofuran-2-carboxylate CAS Name: 5-bromo-3-[[(1-oxido-2-pyridin-1-iumyl)thio]methyl]-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 5-bromo-3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate Traditional Name: 5-bromo-3-[[(1-oxidopyridin-1-ium-2-yl)thio]methyl]coumarilic acid ethyl ester Formula: C17H14BrNO4S MolecularWeight: 408.26636

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)CSC3=CC=CC=[N+]3[O-]

Isomeric SMILES

CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)CSC3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C17H14BrNO4S/c1-2-22-17(20)16-13(10-24-15-5-3-4-8-19(15)21)12-9-11(18)6-7-14(12)23-16/h3-9H,2,10H2,1H3