2-[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxidanylidene-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate

Systemtic Name: 2-[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxidanylidene-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate Openeye Name: 2-[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxo-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate CAS Name: 2-[[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]sulfanyl-6-propylpyrimidin-4-olate Traditional Name: 2-[[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-keto-ethyl]thio]-6-propyl-pyrimidin-4-olate Formula: C20H21N4O4S- MolecularWeight: 413.47014

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SCC(=O)N(CCC#N)C2=CC3=C(C=C2)OCCO3)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)SCC(=O)N(CCC#N)C2=CC3=C(C=C2)OCCO3)[O-]

InChI

InChI=1S/C20H22N4O4S/c1-2-4-14-11-18(25)23-20(22-14)29-13-19(26)24(8-3-7-21)15-5-6-16-17(12-15)28-10-9-27-16/h5-6,11-12H,2-4,8-10,13H2,1H3,(H,22,23,25)/p-1