phenethyl 4-[[2-(4-methylpiperazin-1-yl)carbonylphenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[2-(4-methylpiperazin-1-yl)carbonylphenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[2-[(4-methyl-1-piperazinyl)-oxomethyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[2-(4-methylpiperazine-1-carbonyl)phenyl]thiocarbamoylamino]butyric acid phenethyl ester Formula: C25H30N4O4S MolecularWeight: 482.5951

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C(=O)C2=CC=CC=C2NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CN1CCN(CC1)C(=O)C2=CC=CC=C2NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C25H30N4O4S/c1-28-14-16-29(17-15-28)24(32)20-9-5-6-10-21(20)26-25(34)27-22(30)11-12-23(31)33-18-13-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H2,26,27,30,34)