methyl 6-tert-butyl-2-[3-(3-cyano-6-phenyl-pyridin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 6-tert-butyl-2-[3-(3-cyano-6-phenyl-pyridin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 6-tert-butyl-2-[3-[(3-cyano-6-phenyl-2-pyridyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 6-tert-butyl-2-[[3-[(3-cyano-6-phenyl-2-pyridinyl)thio]-1-oxopropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 6-tert-butyl-2-[3-(3-cyano-6-phenylpyridin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 6-tert-butyl-2-[3-[(3-cyano-6-phenyl-2-pyridyl)thio]propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C29H31N3O3S2 MolecularWeight: 533.70474

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CCSC3=C(C=CC(=N3)C4=CC=CC=C4)C#N

Isomeric SMILES

CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CCSC3=C(C=CC(=N3)C4=CC=CC=C4)C#N

InChI

InChI=1S/C29H31N3O3S2/c1-29(2,3)20-11-12-21-23(16-20)37-27(25(21)28(34)35-4)32-24(33)14-15-36-26-19(17-30)10-13-22(31-26)18-8-6-5-7-9-18/h5-10,13,20H,11-12,14-16H2,1-4H3,(H,32,33)