1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanyl-ethanone

Systemtic Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanyl-ethanone Openeye Name: 1-[3-(3,4-dimethoxyphenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-ethanone CAS Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1-oxido-2-pyridin-1-iumyl)thio]ethanone IUPAC Name: 1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone Traditional Name: 1-[5-(3,4-dimethoxyphenyl)-3-(2-thienyl)-2-pyrazolin-1-yl]-2-[(1-oxidopyridin-1-ium-2-yl)thio]ethanone Formula: C22H21N3O4S2 MolecularWeight: 455.54984

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2CC(=NN2C(=O)CSC3=CC=CC=[N+]3[O-])C4=CC=CS4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2CC(=NN2C(=O)CSC3=CC=CC=[N+]3[O-])C4=CC=CS4)OC

InChI

InChI=1S/C22H21N3O4S2/c1-28-18-9-8-15(12-19(18)29-2)17-13-16(20-6-5-11-30-20)23-25(17)21(26)14-31-22-7-3-4-10-24(22)27/h3-12,17H,13-14H2,1-2H3