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

Systemtic Name: methyl 2-[(4-fluoranyl-2-nitro-phenyl)carbamothioylamino]-5-(phenylmethyl)thiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C20H16FN3O4S2 MolecularWeight: 445.487143

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H16FN3O4S2/c1-28-19(25)15-11-14(9-12-5-3-2-4-6-12)30-18(15)23-20(29)22-16-8-7-13(21)10-17(16)24(26)27/h2-8,10-11H,9H2,1H3,(H2,22,23,29)