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

Systemtic Name: S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-(benzylsulfanylmethyl)-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[1-(4-methyl-1-piperazinyl)-1-oxo-3-(phenylmethylthio)propan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[3-benzylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[1-[(benzylthio)methyl]-2-keto-2-(4-methylpiperazino)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C28H38N4O3S2 MolecularWeight: 542.75632

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CSCC2=CC=CC=C2)C(=O)N3CCN(CC3)C

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CSCC2=CC=CC=C2)C(=O)N3CCN(CC3)C

InChI

InChI=1S/C28H38N4O3S2/c1-23(33)37-20-19-32(14-13-24-9-5-3-6-10-24)28(35)29-26(22-36-21-25-11-7-4-8-12-25)27(34)31-17-15-30(2)16-18-31/h3-12,26H,13-22H2,1-2H3,(H,29,35)