3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylic acid CAS Name: 3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylic acid Formula: C21H18N4O4S MolecularWeight: 422.45702

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2=C(C1)SC(=C2C#N)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

Isomeric SMILES

CC1CCC2=C(C1)SC(=C2C#N)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

InChI

InChI=1S/C21H18N4O4S/c1-11-6-7-12-15(9-22)19(30-16(12)8-11)23-17(26)10-25-20(27)14-5-3-2-4-13(14)18(24-25)21(28)29/h2-5,11H,6-8,10H2,1H3,(H,23,26)(H,28,29)