2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-6-methyl-5-(phenylmethyl)pyrimidin-4-olate

Systemtic Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-6-methyl-5-(phenylmethyl)pyrimidin-4-olate Openeye Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]sulfanyl-5-benzyl-6-methyl-pyrimidin-4-olate CAS Name: 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]thio]-6-methyl-5-(phenylmethyl)-4-pyrimidinolate IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-5-benzyl-6-methylpyrimidin-4-olate Traditional Name: 5-benzyl-2-[[2-keto-2-(piperonylamino)ethyl]thio]-6-methyl-pyrimidin-4-olate Formula: C22H20N3O4S- MolecularWeight: 422.4769

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC(=O)NCC2=CC3=C(C=C2)OCO3)[O-])CC4=CC=CC=C4

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC(=O)NCC2=CC3=C(C=C2)OCO3)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C22H21N3O4S/c1-14-17(9-15-5-3-2-4-6-15)21(27)25-22(24-14)30-12-20(26)23-11-16-7-8-18-19(10-16)29-13-28-18/h2-8,10H,9,11-13H2,1H3,(H,23,26)(H,24,25,27)/p-1