ethyl 6-(2-methylbutan-2-yl)-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 6-(2-methylbutan-2-yl)-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 6-(1,1-dimethylpropyl)-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 6-(2-methylbutan-2-yl)-2-[[[(1-oxo-3-phenylpropyl)amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 6-(2-methylbutan-2-yl)-2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 6-tert-amyl-2-(hydrocinnamoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C26H34N2O3S2 MolecularWeight: 486.68976

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=S)NC(=O)CCC3=CC=CC=C3

Isomeric SMILES

CCC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=S)NC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C26H34N2O3S2/c1-5-26(3,4)18-13-14-19-20(16-18)33-23(22(19)24(30)31-6-2)28-25(32)27-21(29)15-12-17-10-8-7-9-11-17/h7-11,18H,5-6,12-16H2,1-4H3,(H2,27,28,29,32)