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

Systemtic Name: ethyl 2-[[1-(1-adamantyl)-4-nitro-pyrazol-3-yl]carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[[1-(1-adamantyl)-4-nitro-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)-4-nitro-3-pyrazolyl]-oxomethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[1-(1-adamantyl)-4-nitro-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C25H30N4O5S MolecularWeight: 498.5945

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=NN(C=C3[N+](=O)[O-])C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=NN(C=C3[N+](=O)[O-])C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C25H30N4O5S/c1-2-34-24(31)20-17-5-3-4-6-19(17)35-23(20)26-22(30)21-18(29(32)33)13-28(27-21)25-10-14-7-15(11-25)9-16(8-14)12-25/h13-16H,2-12H2,1H3,(H,26,30)