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

Systemtic Name: 1-[8-(1,3-benzodioxol-5-ylmethylamino)-3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-6-yl]piperidine-4-carboxylic acid Openeye Name: 1-[8-(1,3-benzodioxol-5-ylmethylamino)-3-ethyl-2-thioxo-1H-imidazo[4,5-g]quinazolin-6-yl]piperidine-4-carboxylic acid CAS Name: 1-[8-(1,3-benzodioxol-5-ylmethylamino)-3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-6-yl]-4-piperidinecarboxylic acid IUPAC Name: 1-[8-(1,3-benzodioxol-5-ylmethylamino)-3-ethyl-2-sulfanylidene-1H-imidazo[4,5-g]quinazolin-6-yl]piperidine-4-carboxylic acid Traditional Name: 1-[3-ethyl-8-(piperonylamino)-2-thioxo-1H-imidazo[4,5-g]quinazolin-6-yl]isonipecotic acid Formula: C25H26N6O4S MolecularWeight: 506.57674

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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)O)NC1=S

Isomeric SMILES

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

InChI

InChI=1S/C25H26N6O4S/c1-2-31-19-11-17-16(10-18(19)28-25(31)36)22(26-12-14-3-4-20-21(9-14)35-13-34-20)29-24(27-17)30-7-5-15(6-8-30)23(32)33/h3-4,9-11,15H,2,5-8,12-13H2,1H3,(H,28,36)(H,32,33)(H,26,27,29)