[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] 2-thiophen-2-ylquinoline-4-carboxylate

Systemtic Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] 2-thiophen-2-ylquinoline-4-carboxylate Openeye Name: [2-[[(1S)-1-methylpropyl]carbamoylamino]-2-oxo-ethyl] 2-(2-thienyl)quinoline-4-carboxylate CAS Name: 2-thiophen-2-yl-4-quinolinecarboxylic acid [2-[[[[(2S)-butan-2-yl]amino]-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate Traditional Name: 2-(2-thienyl)cinchoninic acid [2-keto-2-[[(1S)-1-methylpropyl]carbamoylamino]ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)NC(=O)COC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=CS3

Isomeric SMILES

CC[C@H](C)NC(=O)NC(=O)COC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=CS3

InChI

InChI=1S/C21H21N3O4S/c1-3-13(2)22-21(27)24-19(25)12-28-20(26)15-11-17(18-9-6-10-29-18)23-16-8-5-4-7-14(15)16/h4-11,13H,3,12H2,1-2H3,(H2,22,24,25,27)/t13-/m0/s1