methyl 2-(3-quinolin-2-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-(3-quinolin-2-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[3-(2-quinolylsulfanyl)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-3-(2-quinolinylthio)propyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(3-quinolin-2-ylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[3-(2-quinolylthio)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C22H22N2O3S2 MolecularWeight: 426.55168

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCSC3=NC4=CC=CC=C4C=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCSC3=NC4=CC=CC=C4C=C3

InChI

InChI=1S/C22H22N2O3S2/c1-27-22(26)20-15-7-3-5-9-17(15)29-21(20)24-18(25)12-13-28-19-11-10-14-6-2-4-8-16(14)23-19/h2,4,6,8,10-11H,3,5,7,9,12-13H2,1H3,(H,24,25)