[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: [2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 2-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzoic acid [2-[(2S)-2-ethyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 2-[[(4,6-dimethylpyrimidin-2-yl)thio]methyl]benzoic acid [2-[(2S)-2-ethylpiperidino]-2-keto-ethyl] ester Formula: C23H29N3O3S MolecularWeight: 427.55966

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCCN1C(=O)COC(=O)C2=CC=CC=C2CSC3=NC(=CC(=N3)C)C

Isomeric SMILES

CC[C@H]1CCCCN1C(=O)COC(=O)C2=CC=CC=C2CSC3=NC(=CC(=N3)C)C

InChI

InChI=1S/C23H29N3O3S/c1-4-19-10-7-8-12-26(19)21(27)14-29-22(28)20-11-6-5-9-18(20)15-30-23-24-16(2)13-17(3)25-23/h5-6,9,11,13,19H,4,7-8,10,12,14-15H2,1-3H3/t19-/m0/s1