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

Systemtic Name: S-[2-[[1-(2-diethylaminoethylamino)-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] benzenecarbothioate Openeye Name: S-[2-[[2-(2-diethylaminoethylamino)-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[2-[[[[1-(2-diethylaminoethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[1-(2-diethylaminoethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-phenethylamino]ethyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[2-[[2-(2-diethylaminoethylamino)-2-keto-1-(4-nitrobenzyl)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C33H41N5O5S MolecularWeight: 619.77414

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)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

CCN(CC)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/C33H41N5O5S/c1-3-36(4-2)22-20-34-31(39)30(25-27-15-17-29(18-16-27)38(42)43)35-33(41)37(21-19-26-11-7-5-8-12-26)23-24-44-32(40)28-13-9-6-10-14-28/h5-18,30H,3-4,19-25H2,1-2H3,(H,34,39)(H,35,41)