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

Systemtic Name: methyl 2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 2-(3-phenylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(hydrocinnamoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C20H22N2O3S2 MolecularWeight: 402.53028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O3S2/c1-25-19(24)17-14-9-5-6-10-15(14)27-18(17)22-20(26)21-16(23)12-11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H2,21,22,23,26)