methyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=NN(C=C3)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=NN(C=C3)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C27H30N4O2S2/c1-33-25(32)22-13-21(12-17-5-3-2-4-6-17)35-24(22)29-26(34)28-23-7-8-31(30-23)27-14-18-9-19(15-27)11-20(10-18)16-27/h2-8,13,18-20H,9-12,14-16H2,1H3,(H2,28,29,30,34)