ethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-(cyanomethylsulfanyl)-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: ethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-(cyanomethylsulfanyl)-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: ethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-(cyanomethylsulfanyl)-5-methyl-4-oxo-thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-(cyanomethylthio)-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 3-(1,3-benzodioxol-5-ylmethyl)-2-(cyanomethylsulfanyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 2-(cyanomethylthio)-4-keto-5-methyl-3-piperonyl-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester Formula: C20H17N3O5S2 MolecularWeight: 443.49608

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(S1)N=C(N(C2=O)CC3=CC4=C(C=C3)OCO4)SCC#N)C

Isomeric SMILES

CCOC(=O)C1=C(C2=C(S1)N=C(N(C2=O)CC3=CC4=C(C=C3)OCO4)SCC#N)C

InChI

InChI=1S/C20H17N3O5S2/c1-3-26-19(25)16-11(2)15-17(30-16)22-20(29-7-6-21)23(18(15)24)9-12-4-5-13-14(8-12)28-10-27-13/h4-5,8H,3,7,9-10H2,1-2H3