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

Systemtic Name: methyl 2-[3-(3-cyano-6-propan-2-yl-pyridin-2-yl)sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-[3-[(3-cyano-6-isopropyl-2-pyridyl)sulfanyl]propanoylamino]-6-phenyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[3-[(3-cyano-6-propan-2-yl-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-(3-cyano-6-propan-2-ylpyridin-2-yl)sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[3-[(3-cyano-6-isopropyl-2-pyridyl)thio]propanoylamino]-6-phenyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C28H29N3O3S2 MolecularWeight: 519.67816

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)C1=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/C28H29N3O3S2/c1-17(2)22-12-10-20(16-29)26(30-22)35-14-13-24(32)31-27-25(28(33)34-3)21-11-9-19(15-23(21)36-27)18-7-5-4-6-8-18/h4-8,10,12,17,19H,9,11,13-15H2,1-3H3,(H,31,32)