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

Systemtic Name: methyl 2-[2-(phenylmethylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(2-benzylsulfanylpropanoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-2-(phenylmethylthio)propyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(2-benzylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[2-(benzylthio)propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C20H23NO3S2 MolecularWeight: 389.53152

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OC)SCC3=CC=CC=C3

Isomeric SMILES

CC(C(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OC)SCC3=CC=CC=C3

InChI

InChI=1S/C20H23NO3S2/c1-13(25-12-14-8-4-3-5-9-14)18(22)21-19-17(20(23)24-2)15-10-6-7-11-16(15)26-19/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,21,22)