ethyl 3-methyl-5-[4-(4-methylphenyl)sulfonylbutanoylamino]-4-thiocyanato-thiophene-2-carboxylate

Systemtic Name: ethyl 3-methyl-5-[4-(4-methylphenyl)sulfonylbutanoylamino]-4-thiocyanato-thiophene-2-carboxylate Openeye Name: ethyl 3-methyl-5-[4-(p-tolylsulfonyl)butanoylamino]-4-thiocyanato-thiophene-2-carboxylate CAS Name: 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-1-oxobutyl]amino]-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 3-methyl-5-[4-(4-methylphenyl)sulfonylbutanoylamino]-4-thiocyanatothiophene-2-carboxylate Traditional Name: 3-methyl-4-thiocyanato-5-(4-tosylbutanoylamino)thiophene-2-carboxylic acid ethyl ester Formula: C20H22N2O5S3 MolecularWeight: 466.59408

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCCS(=O)(=O)C2=CC=C(C=C2)C)SC#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCCS(=O)(=O)C2=CC=C(C=C2)C)SC#N)C

InChI

InChI=1S/C20H22N2O5S3/c1-4-27-20(24)18-14(3)17(28-12-21)19(29-18)22-16(23)6-5-11-30(25,26)15-9-7-13(2)8-10-15/h7-10H,4-6,11H2,1-3H3,(H,22,23)