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

Systemtic Name: 3-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 3-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylic acid CAS Name: 3-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 3-[2-[(3-carbomethoxy-4,5,6,7-tetrahydrobenzothiophen-2-yl)amino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylic acid Formula: C21H19N3O6S MolecularWeight: 441.45706

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

InChI

InChI=1S/C21H19N3O6S/c1-30-21(29)16-13-8-4-5-9-14(13)31-18(16)22-15(25)10-24-19(26)12-7-3-2-6-11(12)17(23-24)20(27)28/h2-3,6-7H,4-5,8-10H2,1H3,(H,22,25)(H,27,28)