ethyl 4-fluoranyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate

Systemtic Name: ethyl 4-fluoranyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate Openeye Name: ethyl 4-fluoro-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzothiophene-2-carboxylate CAS Name: 4-fluoro-3-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1-benzothiophene-2-carboxylic acid ethyl ester IUPAC Name: ethyl 4-fluoro-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate Traditional Name: 4-fluoro-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzothiophene-2-carboxylic acid ethyl ester Formula: C21H24FN3O2S+2 MolecularWeight: 401.497563

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(C=CC=C2S1)F)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCOC(=O)C1=C(C2=C(C=CC=C2S1)F)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H22FN3O2S/c1-2-27-21(26)20-15(19-16(22)6-5-7-17(19)28-20)14-24-10-12-25(13-11-24)18-8-3-4-9-23-18/h3-9H,2,10-14H2,1H3/p+2