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

Systemtic Name: ethyl 2-[[3-(1-adamantyl)-1-phenyl-pyrazol-4-yl]carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C31H35N3O3S MolecularWeight: 529.6929

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H35N3O3S/c1-2-37-30(36)26-23-10-6-7-11-25(23)38-29(26)32-28(35)24-18-34(22-8-4-3-5-9-22)33-27(24)31-15-19-12-20(16-31)14-21(13-19)17-31/h3-5,8-9,18-21H,2,6-7,10-17H2,1H3,(H,32,35)