(E)-4-(2-ethanoylsulfanylethoxy)-4-oxidanylidene-but-2-enoic acid; 1-phenethyl-3-(3-pyridin-4-ylpropyl)urea

Systemtic Name: (E)-4-(2-ethanoylsulfanylethoxy)-4-oxidanylidene-but-2-enoic acid; 1-phenethyl-3-(3-pyridin-4-ylpropyl)urea Openeye Name: (E)-4-(2-acetylsulfanylethoxy)-4-oxo-but-2-enoic acid; 1-phenethyl-3-[3-(4-pyridyl)propyl]urea CAS Name: (E)-4-[2-(acetylthio)ethoxy]-4-oxo-2-butenoic acid; 1-phenethyl-3-(3-pyridin-4-ylpropyl)urea IUPAC Name: (E)-4-(2-acetylsulfanylethoxy)-4-oxobut-2-enoic acid; 1-phenethyl-3-(3-pyridin-4-ylpropyl)urea Traditional Name: (E)-4-[2-(acetylthio)ethoxy]-4-keto-but-2-enoic acid; 1-phenethyl-3-[3-(4-pyridyl)propyl]urea Formula: C25H31N3O6S MolecularWeight: 501.59514

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCOC(=O)C=CC(=O)O.C1=CC=C(C=C1)CCNC(=O)NCCCC2=CC=NC=C2

Isomeric SMILES

CC(=O)SCCOC(=O)/C=C/C(=O)O.C1=CC=C(C=C1)CCNC(=O)NCCCC2=CC=NC=C2

InChI

InChI=1S/C17H21N3O.C8H10O5S/c21-17(20-14-10-15-5-2-1-3-6-15)19-11-4-7-16-8-12-18-13-9-16;1-6(9)14-5-4-13-8(12)3-2-7(10)11/h1-3,5-6,8-9,12-13H,4,7,10-11,14H2,(H2,19,20,21);2-3H,4-5H2,1H3,(H,10,11)/b;3-2+