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

Systemtic Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-6-phenyl-pyrimidin-4-olate Openeye Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]sulfanyl-6-phenyl-pyrimidin-4-olate CAS Name: 2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]thio]-6-phenyl-4-pyrimidinolate IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-6-phenylpyrimidin-4-olate Traditional Name: 2-[[2-keto-2-(piperonylamino)ethyl]thio]-6-phenyl-pyrimidin-4-olate Formula: C20H16N3O4S- MolecularWeight: 394.42374

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NC(=CC(=N3)[O-])C4=CC=CC=C4

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NC(=CC(=N3)[O-])C4=CC=CC=C4

InChI

InChI=1S/C20H17N3O4S/c24-18-9-15(14-4-2-1-3-5-14)22-20(23-18)28-11-19(25)21-10-13-6-7-16-17(8-13)27-12-26-16/h1-9H,10-12H2,(H,21,25)(H,22,23,24)/p-1