ethyl 6,7-dimethoxy-4-[4-(pyridin-3-ylmethylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylate

Systemtic Name: ethyl 6,7-dimethoxy-4-[4-(pyridin-3-ylmethylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylate Openeye Name: ethyl 6,7-dimethoxy-4-[4-(3-pyridylmethylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylate CAS Name: 6,7-dimethoxy-4-[4-[(3-pyridinylmethylamino)-sulfanylidenemethyl]-1-piperazinyl]-3-quinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 6,7-dimethoxy-4-[4-(pyridin-3-ylmethylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylate Traditional Name: 6,7-dimethoxy-4-[4-(3-pyridylmethylthiocarbamoyl)piperazino]quinoline-3-carboxylic acid ethyl ester Formula: C25H29N5O4S MolecularWeight: 495.59386

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC(=C(C=C2N=C1)OC)OC)N3CCN(CC3)C(=S)NCC4=CN=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(C2=CC(=C(C=C2N=C1)OC)OC)N3CCN(CC3)C(=S)NCC4=CN=CC=C4

InChI

InChI=1S/C25H29N5O4S/c1-4-34-24(31)19-16-27-20-13-22(33-3)21(32-2)12-18(20)23(19)29-8-10-30(11-9-29)25(35)28-15-17-6-5-7-26-14-17/h5-7,12-14,16H,4,8-11,15H2,1-3H3,(H,28,35)