[2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: [2-[[(2R)-2-cyano-3-methyl-butan-2-yl]amino]-2-oxidanylidene-ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-oxo-ethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-(1-pyrrolyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-pyrrol-1-yl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid [2-[[(1R)-1-cyano-1,2-dimethyl-propyl]amino]-2-keto-ethyl] ester Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C#N)NC(=O)COC(=O)C1=C(SC2=C1CCCC2)N3C=CC=C3

Isomeric SMILES

CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1=C(SC2=C1CCCC2)N3C=CC=C3

InChI

InChI=1S/C21H25N3O3S/c1-14(2)21(3,13-22)23-17(25)12-27-20(26)18-15-8-4-5-9-16(15)28-19(18)24-10-6-7-11-24/h6-7,10-11,14H,4-5,8-9,12H2,1-3H3,(H,23,25)/t21-/m0/s1