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

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

CCCCC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=C(C3=C(S2)CC(CC3)C4=CC=CC=C4)C(=O)OC

Isomeric SMILES

CCCCC1=NC(=C(C=C1)C#N)SCCC(=O)NC2=C(C3=C(S2)CC(CC3)C4=CC=CC=C4)C(=O)OC

InChI

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