ethyl 5-azanyl-6-cyano-3-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxidanylidene-7-phenyl-phthalazine-1-carboxylate

Systemtic Name: ethyl 5-azanyl-6-cyano-3-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxidanylidene-7-phenyl-phthalazine-1-carboxylate Openeye Name: ethyl 5-amino-6-cyano-3-(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4-oxo-7-phenyl-phthalazine-1-carboxylate CAS Name: 5-amino-6-cyano-3-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxo-7-phenyl-1-phthalazinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-6-cyano-3-(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-oxo-7-phenylphthalazine-1-carboxylate Traditional Name: 5-amino-3-(3-carbethoxy-4,5,6,7-tetrahydrobenzothiophen-2-yl)-6-cyano-4-keto-7-phenyl-phthalazine-1-carboxylic acid ethyl ester Formula: C29H26N4O5S MolecularWeight: 542.60554

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=O)C4=C(C(=C(C=C4C(=N3)C(=O)OCC)C5=CC=CC=C5)C#N)N

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=O)C4=C(C(=C(C=C4C(=N3)C(=O)OCC)C5=CC=CC=C5)C#N)N

InChI

InChI=1S/C29H26N4O5S/c1-3-37-28(35)23-17-12-8-9-13-21(17)39-27(23)33-26(34)22-19(25(32-33)29(36)38-4-2)14-18(20(15-30)24(22)31)16-10-6-5-7-11-16/h5-7,10-11,14H,3-4,8-9,12-13,31H2,1-2H3