4-[4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioic S-acid

Systemtic Name: 4-[4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioic S-acid Openeye Name: 4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioic S-acid CAS Name: 4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-1-piperidinecarbothioic S-acid IUPAC Name: 4-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioic S-acid Traditional Name: 4-[4-(3,4-dimethoxyphenyl)-1-keto-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioic S-acid Formula: C22H27N3O4S MolecularWeight: 429.53248

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)S)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)S)OC

InChI

InChI=1S/C22H27N3O4S/c1-28-18-8-7-14(13-19(18)29-2)20-16-5-3-4-6-17(16)21(26)25(23-20)15-9-11-24(12-10-15)22(27)30/h3-4,7-8,13,15-17H,5-6,9-12H2,1-2H3,(H,27,30)