[2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate

Systemtic Name: [2-oxidanylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Openeye Name: [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate CAS Name: 3-[(3,4-dimethylphenyl)thio]propanoic acid [2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate Traditional Name: 3-[(3,4-dimethylphenyl)thio]propionic acid [2-keto-2-[4-(2-pyrimidyl)piperazino]ethyl] ester Formula: C21H26N4O3S MolecularWeight: 414.52114

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCCC(=O)OCC(=O)N2CCN(CC2)C3=NC=CC=N3)C

Isomeric SMILES

CC1=C(C=C(C=C1)SCCC(=O)OCC(=O)N2CCN(CC2)C3=NC=CC=N3)C

InChI

InChI=1S/C21H26N4O3S/c1-16-4-5-18(14-17(16)2)29-13-6-20(27)28-15-19(26)24-9-11-25(12-10-24)21-22-7-3-8-23-21/h3-5,7-8,14H,6,9-13,15H2,1-2H3