S-[2-[[1-(2-dimethylaminoethylamino)-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] benzenecarbothioate

Systemtic Name: S-[2-[[1-(2-dimethylaminoethylamino)-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] benzenecarbothioate Openeye Name: S-[2-[[2-(2-dimethylaminoethylamino)-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[2-[[[[1-(2-dimethylaminoethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[1-(2-dimethylaminoethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-phenethylamino]ethyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[2-[[2-(2-dimethylaminoethylamino)-2-keto-1-(4-nitrobenzyl)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C31H37N5O5S MolecularWeight: 591.72098

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCNC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)N(CCC2=CC=CC=C2)CCSC(=O)C3=CC=CC=C3

Isomeric SMILES

CN(C)CCNC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)N(CCC2=CC=CC=C2)CCSC(=O)C3=CC=CC=C3

InChI

InChI=1S/C31H37N5O5S/c1-34(2)20-18-32-29(37)28(23-25-13-15-27(16-14-25)36(40)41)33-31(39)35(19-17-24-9-5-3-6-10-24)21-22-42-30(38)26-11-7-4-8-12-26/h3-16,28H,17-23H2,1-2H3,(H,32,37)(H,33,39)