(4-oxidanylidene-4-thiophen-2-yl-butyl) 3-(2-methylpropyl)-4-oxidanylidene-phthalazine-1-carboxylate

Systemtic Name: (4-oxidanylidene-4-thiophen-2-yl-butyl) 3-(2-methylpropyl)-4-oxidanylidene-phthalazine-1-carboxylate Openeye Name: [4-oxo-4-(2-thienyl)butyl] 3-isobutyl-4-oxo-phthalazine-1-carboxylate CAS Name: 3-(2-methylpropyl)-4-oxo-1-phthalazinecarboxylic acid (4-oxo-4-thiophen-2-ylbutyl) ester IUPAC Name: (4-oxo-4-thiophen-2-ylbutyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate Traditional Name: 3-isobutyl-4-keto-phthalazine-1-carboxylic acid [4-keto-4-(2-thienyl)butyl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCCCC(=O)C3=CC=CS3

Isomeric SMILES

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCCCC(=O)C3=CC=CS3

InChI

InChI=1S/C21H22N2O4S/c1-14(2)13-23-20(25)16-8-4-3-7-15(16)19(22-23)21(26)27-11-5-9-17(24)18-10-6-12-28-18/h3-4,6-8,10,12,14H,5,9,11,13H2,1-2H3