butan-2-yl 2-[[3-(1-adamantyl)-1-phenyl-pyrazol-4-yl]carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: butan-2-yl 2-[[3-(1-adamantyl)-1-phenyl-pyrazol-4-yl]carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: sec-butyl 2-[[3-(1-adamantyl)-1-phenyl-pyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[3-(1-adamantyl)-1-phenyl-4-pyrazolyl]-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid butan-2-yl ester IUPAC Name: butan-2-yl 2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[3-(1-adamantyl)-1-phenyl-pyrazole-4-carbonyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid sec-butyl ester Formula: C33H39N3O3S MolecularWeight: 557.74606

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CN(N=C3C45CC6CC(C4)CC(C6)C5)C7=CC=CC=C7

Isomeric SMILES

CCC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CN(N=C3C45CC6CC(C4)CC(C6)C5)C7=CC=CC=C7

InChI

InChI=1S/C33H39N3O3S/c1-3-20(2)39-32(38)28-25-11-7-8-12-27(25)40-31(28)34-30(37)26-19-36(24-9-5-4-6-10-24)35-29(26)33-16-21-13-22(17-33)15-23(14-21)18-33/h4-6,9-10,19-23H,3,7-8,11-18H2,1-2H3,(H,34,37)