2-(2-pyrazol-1-ylethyl)-4-[4-[(3S)-thiolan-3-yl]piperazin-4-ium-1-yl]isoindole-1,3-dione

Systemtic Name: 2-(2-pyrazol-1-ylethyl)-4-[4-[(3S)-thiolan-3-yl]piperazin-4-ium-1-yl]isoindole-1,3-dione Openeye Name: 2-(2-pyrazol-1-ylethyl)-4-[4-[(3S)-tetrahydrothiophen-3-yl]piperazin-4-ium-1-yl]isoindoline-1,3-dione CAS Name: 2-[2-(1-pyrazolyl)ethyl]-4-[4-[(3S)-3-thiolanyl]-1-piperazin-4-iumyl]isoindole-1,3-dione IUPAC Name: 2-(2-pyrazol-1-ylethyl)-4-[4-[(3S)-thiolan-3-yl]piperazin-4-ium-1-yl]isoindole-1,3-dione Traditional Name: 2-(2-pyrazol-1-ylethyl)-4-[4-[(3S)-tetrahydrothiophen-3-yl]piperazin-4-ium-1-yl]isoindoline-1,3-quinone Formula: C21H26N5O2S+ MolecularWeight: 412.52844

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Descriptors Computed from Structure

Canonical SMILES:

C1CSCC1[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CCN5C=CC=N5

Isomeric SMILES

C1CSC[C@H]1[NH+]2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)CCN5C=CC=N5

InChI

InChI=1S/C21H25N5O2S/c27-20-17-3-1-4-18(24-10-8-23(9-11-24)16-5-14-29-15-16)19(17)21(28)26(20)13-12-25-7-2-6-22-25/h1-4,6-7,16H,5,8-15H2/p+1/t16-/m0/s1