ethyl 2-[(4-fluoranyl-2-nitro-phenyl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate

Systemtic Name: ethyl 2-[(4-fluoranyl-2-nitro-phenyl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: ethyl 5-benzyl-2-[(4-fluoro-2-nitro-phenyl)carbamothioylamino]thiophene-3-carboxylate CAS Name: 2-[[(4-fluoro-2-nitroanilino)-sulfanylidenemethyl]amino]-5-(phenylmethyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-benzyl-2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate Traditional Name: 5-benzyl-2-[(4-fluoro-2-nitro-phenyl)thiocarbamoylamino]thiophene-3-carboxylic acid ethyl ester Formula: C21H18FN3O4S2 MolecularWeight: 459.513723

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=C(C=C(C=C3)F)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)CC2=CC=CC=C2)NC(=S)NC3=C(C=C(C=C3)F)[N+](=O)[O-]

InChI

InChI=1S/C21H18FN3O4S2/c1-2-29-20(26)16-12-15(10-13-6-4-3-5-7-13)31-19(16)24-21(30)23-17-9-8-14(22)11-18(17)25(27)28/h3-9,11-12H,2,10H2,1H3,(H2,23,24,30)