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

Systemtic Name: ethyl 2-[[1-(1-adamantyl)pyrazol-3-yl]carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C28H32N4O2S2 MolecularWeight: 520.70928

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H32N4O2S2/c1-2-34-26(33)23-14-22(13-18-6-4-3-5-7-18)36-25(23)30-27(35)29-24-8-9-32(31-24)28-15-19-10-20(16-28)12-21(11-19)17-28/h3-9,14,19-21H,2,10-13,15-17H2,1H3,(H2,29,30,31,35)