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

Systemtic Name: butan-2-yl 2-[[1-(1-adamantyl)-4-nitro-pyrazol-3-yl]carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: sec-butyl 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 butan-2-yl ester IUPAC Name: butan-2-yl 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 sec-butyl ester Formula: C27H34N4O5S MolecularWeight: 526.64766

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H34N4O5S/c1-3-15(2)36-26(33)22-19-6-4-5-7-21(19)37-25(22)28-24(32)23-20(31(34)35)14-30(29-23)27-11-16-8-17(12-27)10-18(9-16)13-27/h14-18H,3-13H2,1-2H3,(H,28,32)