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

Systemtic Name: methyl 2-(4-phenoxybutanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(4-phenoxybutanoylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[(1-oxo-4-phenoxybutyl)amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(4-phenoxybutanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(4-phenoxybutanoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H24N2O4S2 MolecularWeight: 432.55626

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)CCCOC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)CCCOC3=CC=CC=C3

InChI

InChI=1S/C21H24N2O4S2/c1-26-20(25)18-15-10-5-6-11-16(15)29-19(18)23-21(28)22-17(24)12-7-13-27-14-8-3-2-4-9-14/h2-4,8-9H,5-7,10-13H2,1H3,(H2,22,23,24,28)