ethyl 5-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]carbonylamino]-3-methyl-4-thiocyanato-thiophene-2-carboxylate

Systemtic Name: ethyl 5-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]carbonylamino]-3-methyl-4-thiocyanato-thiophene-2-carboxylate Openeye Name: ethyl 5-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methyl-4-thiocyanato-thiophene-2-carboxylate CAS Name: 5-[[[1-(4-fluorophenyl)sulfonyl-4-piperidinyl]-oxomethyl]amino]-3-methyl-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-[[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate Traditional Name: 5-[[1-(4-fluorophenyl)sulfonylisonipecotoyl]amino]-3-methyl-4-thiocyanato-thiophene-2-carboxylic acid ethyl ester Formula: C21H22FN3O5S3 MolecularWeight: 511.609883

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F)SC#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F)SC#N)C

InChI

InChI=1S/C21H22FN3O5S3/c1-3-30-21(27)18-13(2)17(31-12-23)20(32-18)24-19(26)14-8-10-25(11-9-14)33(28,29)16-6-4-15(22)5-7-16/h4-7,14H,3,8-11H2,1-2H3,(H,24,26)