methyl 2-[4-(phenylmethylsulfanyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[4-(phenylmethylsulfanyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(4-benzylsulfanylbutanoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-4-(phenylmethylthio)butyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(4-benzylsulfanylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[4-(benzylthio)butanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C21H25NO3S2 MolecularWeight: 403.5581

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCCSCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCCSCC3=CC=CC=C3

InChI

InChI=1S/C21H25NO3S2/c1-25-21(24)19-16-10-5-6-11-17(16)27-20(19)22-18(23)12-7-13-26-14-15-8-3-2-4-9-15/h2-4,8-9H,5-7,10-14H2,1H3,(H,22,23)