3-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-3-ethoxycarbonyl-4-methyl-thiophen-2-yl]amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylate

Systemtic Name: 3-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-3-ethoxycarbonyl-4-methyl-thiophen-2-yl]amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylate Openeye Name: 3-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-3-ethoxycarbonyl-4-methyl-2-thienyl]amino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylate CAS Name: 3-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-3-ethoxycarbonyl-4-methyl-2-thiophenyl]amino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylate IUPAC Name: 3-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate Traditional Name: 3-[2-[(3-carbethoxy-4-methyl-5-piperonyl-2-thienyl)amino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylate Formula: C27H22N3O8S- MolecularWeight: 548.54388

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1C)CC2=CC3=C(C=C2)OCO3)NC(=O)CN4C(=O)C5=CC=CC=C5C(=N4)C(=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C)CC2=CC3=C(C=C2)OCO3)NC(=O)CN4C(=O)C5=CC=CC=C5C(=N4)C(=O)[O-]

InChI

InChI=1S/C27H23N3O8S/c1-3-36-27(35)22-14(2)20(11-15-8-9-18-19(10-15)38-13-37-18)39-24(22)28-21(31)12-30-25(32)17-7-5-4-6-16(17)23(29-30)26(33)34/h4-10H,3,11-13H2,1-2H3,(H,28,31)(H,33,34)/p-1