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

Systemtic Name: methyl 6-tert-butyl-2-[3-(6-butyl-3-cyano-pyridin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 6-tert-butyl-2-[3-[(6-butyl-3-cyano-2-pyridyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 6-tert-butyl-2-[[3-[(6-butyl-3-cyano-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-(6-butyl-3-cyanopyridin-2-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 6-tert-butyl-2-[3-[(6-butyl-3-cyano-2-pyridyl)thio]propanoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C27H35N3O3S2 MolecularWeight: 513.7151

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=C(C3=C(S2)CC(CC3)C(C)(C)C)C(=O)OC

Isomeric SMILES

CCCCC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=C(C3=C(S2)CC(CC3)C(C)(C)C)C(=O)OC

InChI

InChI=1S/C27H35N3O3S2/c1-6-7-8-19-11-9-17(16-28)24(29-19)34-14-13-22(31)30-25-23(26(32)33-5)20-12-10-18(27(2,3)4)15-21(20)35-25/h9,11,18H,6-8,10,12-15H2,1-5H3,(H,30,31)