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

Systemtic Name: ethyl 2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[(1-oxo-3-phenylpropyl)amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(hydrocinnamoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C21H24N2O3S2 MolecularWeight: 416.55686

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)CCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C21H24N2O3S2/c1-2-26-20(25)18-15-10-6-7-11-16(15)28-19(18)23-21(27)22-17(24)13-12-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3,(H2,22,23,24,27)