tert-butyl 4-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[2-[(3S)-3,5-bis(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-[(5S)-3,5-bis(2-thienyl)-2-pyrazolin-1-yl]-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C22H29N4O3S2+ MolecularWeight: 461.62066

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[NH+](CC1)CC(=O)N2C(CC(=N2)C3=CC=CS3)C4=CC=CS4

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[NH+](CC1)CC(=O)N2[C@@H](CC(=N2)C3=CC=CS3)C4=CC=CS4

InChI

InChI=1S/C22H28N4O3S2/c1-22(2,3)29-21(28)25-10-8-24(9-11-25)15-20(27)26-17(19-7-5-13-31-19)14-16(23-26)18-6-4-12-30-18/h4-7,12-13,17H,8-11,14-15H2,1-3H3/p+1/t17-/m0/s1