methyl 2-[[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[[2-(3-isobutoxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[[[2-[3-(2-methylpropoxy)phenyl]-4-quinolinyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[2-(3-isobutoxyphenyl)quinoline-4-carbonyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C31H31N3O4S2 MolecularWeight: 573.72554

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC(=S)NC4=C(C5=C(S4)CCCC5)C(=O)OC

Isomeric SMILES

CC(C)COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC(=S)NC4=C(C5=C(S4)CCCC5)C(=O)OC

InChI

InChI=1S/C31H31N3O4S2/c1-18(2)17-38-20-10-8-9-19(15-20)25-16-23(21-11-4-6-13-24(21)32-25)28(35)33-31(39)34-29-27(30(36)37-3)22-12-5-7-14-26(22)40-29/h4,6,8-11,13,15-16,18H,5,7,12,14,17H2,1-3H3,(H2,33,34,35,39)