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

Systemtic Name: ethyl 4-fluoranyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate Openeye Name: ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzothiophene-2-carboxylate CAS Name: 4-fluoro-3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1-benzothiophene-2-carboxylic acid ethyl ester IUPAC Name: ethyl 4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1-benzothiophene-2-carboxylate Traditional Name: 4-fluoro-3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]benzothiophene-2-carboxylic acid ethyl ester Formula: C20H22FN4O2S+ MolecularWeight: 401.477683

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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=NC=CC=N4

Isomeric SMILES

CCOC(=O)C1=C(C2=C(C=CC=C2S1)F)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C20H21FN4O2S/c1-2-27-19(26)18-14(17-15(21)5-3-6-16(17)28-18)13-24-9-11-25(12-10-24)20-22-7-4-8-23-20/h3-8H,2,9-13H2,1H3/p+1