ethyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[[[1-(1-adamantyl)-3-pyrazolyl]amino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate Traditional Name: 2-[[1-(1-adamantyl)pyrazol-3-yl]thiocarbamoylamino]-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C27H30N4O2S2 MolecularWeight: 506.6827

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NC3=NN(C=C3)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)NC3=NN(C=C3)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H30N4O2S2/c1-2-33-25(32)21-13-22(20-6-4-3-5-7-20)35-24(21)29-26(34)28-23-8-9-31(30-23)27-14-17-10-18(15-27)12-19(11-17)16-27/h3-9,13,17-19H,2,10-12,14-16H2,1H3,(H2,28,29,30,34)