[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 3-methyl-4-oxidanylidene-phthalazine-1-carboxylate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 3-methyl-4-oxidanylidene-phthalazine-1-carboxylate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 3-methyl-4-oxo-phthalazine-1-carboxylate CAS Name: 3-methyl-4-oxo-1-phthalazinecarboxylic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate Traditional Name: 4-keto-3-methyl-phthalazine-1-carboxylic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NCCSCC3=CC=CC=C3

Isomeric SMILES

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NCCSCC3=CC=CC=C3

InChI

InChI=1S/C21H21N3O4S/c1-24-20(26)17-10-6-5-9-16(17)19(23-24)21(27)28-13-18(25)22-11-12-29-14-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,22,25)