ethyl 3-methyl-5-(4-phenylsulfanylbutanoylamino)-4-thiocyanato-thiophene-2-carboxylate

Systemtic Name: ethyl 3-methyl-5-(4-phenylsulfanylbutanoylamino)-4-thiocyanato-thiophene-2-carboxylate Openeye Name: ethyl 3-methyl-5-(4-phenylsulfanylbutanoylamino)-4-thiocyanato-thiophene-2-carboxylate CAS Name: 3-methyl-5-[[1-oxo-4-(phenylthio)butyl]amino]-4-thiocyanato-2-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 3-methyl-5-(4-phenylsulfanylbutanoylamino)-4-thiocyanatothiophene-2-carboxylate Traditional Name: 3-methyl-5-[4-(phenylthio)butanoylamino]-4-thiocyanato-thiophene-2-carboxylic acid ethyl ester Formula: C19H20N2O3S3 MolecularWeight: 420.5687

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCCSC2=CC=CC=C2)SC#N)C

Isomeric SMILES

CCOC(=O)C1=C(C(=C(S1)NC(=O)CCCSC2=CC=CC=C2)SC#N)C

InChI

InChI=1S/C19H20N2O3S3/c1-3-24-19(23)17-13(2)16(26-12-20)18(27-17)21-15(22)10-7-11-25-14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-11H2,1-2H3,(H,21,22)