ethyl 4-cyano-3-methyl-5-[4-(phenylmethylsulfanyl)butanoylamino]thiophene-2-carboxylate

Systemtic Name: ethyl 4-cyano-3-methyl-5-[4-(phenylmethylsulfanyl)butanoylamino]thiophene-2-carboxylate Openeye Name: ethyl 5-(4-benzylsulfanylbutanoylamino)-4-cyano-3-methyl-thiophene-2-carboxylate CAS Name: 4-cyano-3-methyl-5-[[1-oxo-4-(phenylmethylthio)butyl]amino]-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 5-(4-benzylsulfanylbutanoylamino)-4-cyano-3-methylthiophene-2-carboxylate Traditional Name: 5-[4-(benzylthio)butanoylamino]-4-cyano-3-methyl-thiophene-2-carboxylic acid ethyl ester Formula: C20H22N2O3S2 MolecularWeight: 402.53028

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCCSCC2=CC=CC=C2)C#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCCSCC2=CC=CC=C2)C#N)C

InChI

InChI=1S/C20H22N2O3S2/c1-3-25-20(24)18-14(2)16(12-21)19(27-18)22-17(23)10-7-11-26-13-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-11,13H2,1-2H3,(H,22,23)