S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate

Systemtic Name: S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-[(4-hydroxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[3-(4-hydroxyphenyl)-1-(4-methyl-1-piperazinyl)-1-oxopropan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[1-(4-hydroxybenzyl)-2-keto-2-(4-methylpiperazino)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C27H36N4O4S MolecularWeight: 512.66414

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCN(CC3)C

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCN(CC3)C

InChI

InChI=1S/C27H36N4O4S/c1-21(32)36-19-18-31(13-12-22-6-4-3-5-7-22)27(35)28-25(20-23-8-10-24(33)11-9-23)26(34)30-16-14-29(2)15-17-30/h3-11,25,33H,12-20H2,1-2H3,(H,28,35)