O2-ethyl O4-propan-2-yl 5-[[1-(1-adamantyl)-4-nitro-pyrazol-3-yl]carbonylamino]-3-methyl-thiophene-2,4-dicarboxylate

Systemtic Name: O2-ethyl O4-propan-2-yl 5-[[1-(1-adamantyl)-4-nitro-pyrazol-3-yl]carbonylamino]-3-methyl-thiophene-2,4-dicarboxylate Openeye Name: O2-ethyl O4-isopropyl 5-[[1-(1-adamantyl)-4-nitro-pyrazole-3-carbonyl]amino]-3-methyl-thiophene-2,4-dicarboxylate CAS Name: 5-[[[1-(1-adamantyl)-4-nitro-3-pyrazolyl]-oxomethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O2-ethyl ester O4-propan-2-yl ester IUPAC Name: 2-O-ethyl 4-O-propan-2-yl 5-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate Traditional Name: 5-[[1-(1-adamantyl)-4-nitro-pyrazole-3-carbonyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid O2-ethyl ester O4-isopropyl ester Formula: C26H32N4O7S MolecularWeight: 544.61988

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=NN(C=C2[N+](=O)[O-])C34CC5CC(C3)CC(C5)C4)C(=O)OC(C)C)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)C2=NN(C=C2[N+](=O)[O-])C34CC5CC(C3)CC(C5)C4)C(=O)OC(C)C)C

InChI

InChI=1S/C26H32N4O7S/c1-5-36-25(33)21-14(4)19(24(32)37-13(2)3)23(38-21)27-22(31)20-18(30(34)35)12-29(28-20)26-9-15-6-16(10-26)8-17(7-15)11-26/h12-13,15-17H,5-11H2,1-4H3,(H,27,31)