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

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

CC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OC)SC3=NC4=CC=CC=C4C=C3

Isomeric SMILES

CC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OC)SC3=NC4=CC=CC=C4C=C3

InChI

InChI=1S/C22H22N2O3S2/c1-13(28-18-12-11-14-7-3-5-9-16(14)23-18)20(25)24-21-19(22(26)27-2)15-8-4-6-10-17(15)29-21/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,24,25)