ethyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-benzyl-thiophene-3-carboxylate CAS Name: 2-[[[1-(1-adamantyl)ethylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[1-(1-adamantyl)ethylcarbamothioylamino]-5-benzylthiophene-3-carboxylate Traditional Name: 2-[1-(1-adamantyl)ethylthiocarbamoylamino]-5-benzyl-thiophene-3-carboxylic acid ethyl ester Formula: C27H34N2O2S2 MolecularWeight: 482.70106

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC(C)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC(C)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C27H34N2O2S2/c1-3-31-25(30)23-13-22(12-18-7-5-4-6-8-18)33-24(23)29-26(32)28-17(2)27-14-19-9-20(15-27)11-21(10-19)16-27/h4-8,13,17,19-21H,3,9-12,14-16H2,1-2H3,(H2,28,29,32)