ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-6-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-6-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-3-ethyl-2-thioxo-1H-imidazo[4,5-g]quinazolin-6-yl]piperidine-4-carboxylate CAS Name: 1-[8-(1,3-benzodioxol-5-ylmethylamino)-3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-6-yl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[8-(1,3-benzodioxol-5-ylmethylamino)-3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-6-yl]piperidine-4-carboxylate Traditional Name: 1-[3-ethyl-8-(piperonylamino)-2-thioxo-1H-imidazo[4,5-g]quinazolin-6-yl]isonipecotic acid ethyl ester Formula: C27H30N6O4S MolecularWeight: 534.6299

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C3C(=C2)N=C(N=C3NCC4=CC5=C(C=C4)OCO5)N6CCC(CC6)C(=O)OCC)NC1=S

Isomeric SMILES

CCN1C2=C(C=C3C(=C2)N=C(N=C3NCC4=CC5=C(C=C4)OCO5)N6CCC(CC6)C(=O)OCC)NC1=S

InChI

InChI=1S/C27H30N6O4S/c1-3-33-21-13-19-18(12-20(21)30-27(33)38)24(28-14-16-5-6-22-23(11-16)37-15-36-22)31-26(29-19)32-9-7-17(8-10-32)25(34)35-4-2/h5-6,11-13,17H,3-4,7-10,14-15H2,1-2H3,(H,30,38)(H,28,29,31)