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

Systemtic Name: ethyl 3-methyl-5-[4-(phenylmethyl)sulfonylbutanoylamino]-4-thiocyanato-thiophene-2-carboxylate Openeye Name: ethyl 5-(4-benzylsulfonylbutanoylamino)-3-methyl-4-thiocyanato-thiophene-2-carboxylate CAS Name: 3-methyl-5-[[1-oxo-4-(phenylmethyl)sulfonylbutyl]amino]-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-(4-benzylsulfonylbutanoylamino)-3-methyl-4-thiocyanatothiophene-2-carboxylate Traditional Name: 5-(4-benzylsulfonylbutanoylamino)-3-methyl-4-thiocyanato-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)CC2=CC=CC=C2)SC#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCCS(=O)(=O)CC2=CC=CC=C2)SC#N)C

InChI

InChI=1S/C20H22N2O5S3/c1-3-27-20(24)18-14(2)17(28-13-21)19(29-18)22-16(23)10-7-11-30(25,26)12-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,22,23)