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

Systemtic Name: 6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]-2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-olate Openeye Name: 6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]-2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-olate CAS Name: 6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[(3-chlorophenyl)methylthio]-4-pyrimidinolate IUPAC Name: 6-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-olate Traditional Name: 2-[(3-chlorobenzyl)thio]-6-[2-keto-2-(piperonylamino)ethyl]pyrimidin-4-olate Formula: C21H17ClN3O4S- MolecularWeight: 442.89538

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)CC3=CC(=NC(=N3)SCC4=CC(=CC=C4)Cl)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)CC3=CC(=NC(=N3)SCC4=CC(=CC=C4)Cl)[O-]

InChI

InChI=1S/C21H18ClN3O4S/c22-15-3-1-2-14(6-15)11-30-21-24-16(9-20(27)25-21)8-19(26)23-10-13-4-5-17-18(7-13)29-12-28-17/h1-7,9H,8,10-12H2,(H,23,26)(H,24,25,27)/p-1