methyl 2-[2-(4-fluorophenyl)ethylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: methyl 2-[2-(4-fluorophenyl)ethylcarbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[[2-(4-fluorophenyl)ethylamino]-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[2-(4-fluorophenyl)ethylthiocarbamoylamino]thiophene-3-carboxylic acid methyl ester Formula: C22H21FN2O2S2 MolecularWeight: 428.542743

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCC3=CC=C(C=C3)F

Isomeric SMILES

COC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NCCC3=CC=C(C=C3)F

InChI

InChI=1S/C22H21FN2O2S2/c1-27-21(26)19-14-18(13-16-5-3-2-4-6-16)29-20(19)25-22(28)24-12-11-15-7-9-17(23)10-8-15/h2-10,14H,11-13H2,1H3,(H2,24,25,28)