ethyl 5-(1-adamantylcarbonylamino)-3-(4-chlorophenyl)-4-oxidanylidene-thieno[3,4-d]pyridazine-1-carboxylate

Systemtic Name: ethyl 5-(1-adamantylcarbonylamino)-3-(4-chlorophenyl)-4-oxidanylidene-thieno[3,4-d]pyridazine-1-carboxylate Openeye Name: ethyl 5-(adamantane-1-carbonylamino)-3-(4-chlorophenyl)-4-oxo-thieno[3,4-d]pyridazine-1-carboxylate CAS Name: 5-[[1-adamantyl(oxo)methyl]amino]-3-(4-chlorophenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-(adamantane-1-carbonylamino)-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate Traditional Name: 5-(adamantane-1-carbonylamino)-3-(4-chlorophenyl)-4-keto-thieno[3,4-d]pyridazine-1-carboxylic acid ethyl ester Formula: C26H26ClN3O4S MolecularWeight: 512.02034

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)NC(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=C(C=C6)Cl

Isomeric SMILES

CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)NC(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C26H26ClN3O4S/c1-2-34-24(32)21-19-13-35-22(20(19)23(31)30(29-21)18-5-3-17(27)4-6-18)28-25(33)26-10-14-7-15(11-26)9-16(8-14)12-26/h3-6,13-16H,2,7-12H2,1H3,(H,28,33)