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

Systemtic Name: 6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-olate Openeye Name: 6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-olate CAS Name: 6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[(3-methoxyphenyl)methylthio]-4-pyrimidinolate IUPAC Name: 6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-olate Traditional Name: 6-[2-keto-2-(piperonylamino)ethyl]-2-(m-anisylthio)pyrimidin-4-olate Formula: C22H20N3O5S- MolecularWeight: 438.4763

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CSC2=NC(=CC(=N2)[O-])CC(=O)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC1=CC=CC(=C1)CSC2=NC(=CC(=N2)[O-])CC(=O)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H21N3O5S/c1-28-17-4-2-3-15(7-17)12-31-22-24-16(10-21(27)25-22)9-20(26)23-11-14-5-6-18-19(8-14)30-13-29-18/h2-8,10H,9,11-13H2,1H3,(H,23,26)(H,24,25,27)/p-1