(5-azanyl-4-cyano-2-ethoxycarbonyl-thiophen-3-yl)methyl 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate

Systemtic Name: (5-azanyl-4-cyano-2-ethoxycarbonyl-thiophen-3-yl)methyl 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate Openeye Name: (5-amino-4-cyano-2-ethoxycarbonyl-3-thienyl)methyl 3-benzyl-4-oxo-phthalazine-1-carboxylate CAS Name: 4-oxo-3-(phenylmethyl)-1-phthalazinecarboxylic acid (5-amino-4-cyano-2-ethoxycarbonyl-3-thiophenyl)methyl ester IUPAC Name: (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate Traditional Name: 3-benzyl-4-keto-phthalazine-1-carboxylic acid (5-amino-2-carbethoxy-4-cyano-3-thienyl)methyl ester Formula: C25H20N4O5S MolecularWeight: 488.5151

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)N)C#N)COC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)N)C#N)COC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4

InChI

InChI=1S/C25H20N4O5S/c1-2-33-25(32)21-19(18(12-26)22(27)35-21)14-34-24(31)20-16-10-6-7-11-17(16)23(30)29(28-20)13-15-8-4-3-5-9-15/h3-11H,2,13-14,27H2,1H3