tert-butyl 4-[2-[[(S)-(4-methylphenyl)-thiophen-2-yl-methyl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[2-[[(S)-(4-methylphenyl)-thiophen-2-yl-methyl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[2-oxo-2-[[(S)-p-tolyl(2-thienyl)methyl]amino]ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-keto-2-[[(S)-p-tolyl(2-thienyl)methyl]amino]ethyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C23H32N3O3S+ MolecularWeight: 430.58348

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C2=CC=CS2)NC(=O)C[NH+]3CCN(CC3)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)[C@@H](C2=CC=CS2)NC(=O)C[NH+]3CCN(CC3)C(=O)OC(C)(C)C

InChI

InChI=1S/C23H31N3O3S/c1-17-7-9-18(10-8-17)21(19-6-5-15-30-19)24-20(27)16-25-11-13-26(14-12-25)22(28)29-23(2,3)4/h5-10,15,21H,11-14,16H2,1-4H3,(H,24,27)/p+1/t21-/m0/s1