methyl 2-(4-phenylsulfanylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: methyl 2-(4-phenylsulfanylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: methyl 2-(4-phenylsulfanylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[1-oxo-4-(phenylthio)butyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(4-phenylsulfanylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-[4-(phenylthio)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-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=C1CCCCC2)NC(=O)CCCSC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CCCSC3=CC=CC=C3

InChI

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