phenethyl 4-[[4-[2-(methylamino)-2-oxidanylidene-ethyl]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[4-[2-(methylamino)-2-oxidanylidene-ethyl]phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[4-[2-(methylamino)-2-oxo-ethyl]phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[2-(methylamino)-2-oxoethyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[4-[2-keto-2-(methylamino)ethyl]phenyl]thiocarbamoylamino]butyric acid phenethyl ester Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)CC1=CC=C(C=C1)NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

CNC(=O)CC1=CC=C(C=C1)NC(=S)NC(=O)CCC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C22H25N3O4S/c1-23-20(27)15-17-7-9-18(10-8-17)24-22(30)25-19(26)11-12-21(28)29-14-13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,23,27)(H2,24,25,26,30)