ethyl 4-(butylamino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: ethyl 4-(butylamino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: ethyl 4-(butylamino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 4-(butylamino)-5-methyl-2-[(phenylthio)methyl]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(butylamino)-5-methyl-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 4-(butylamino)-5-methyl-2-[(phenylthio)methyl]thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester Formula: C21H25N3O2S2 MolecularWeight: 415.5721

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=C2C(=C(SC2=NC(=N1)CSC3=CC=CC=C3)C(=O)OCC)C

Isomeric SMILES

CCCCNC1=C2C(=C(SC2=NC(=N1)CSC3=CC=CC=C3)C(=O)OCC)C

InChI

InChI=1S/C21H25N3O2S2/c1-4-6-12-22-19-17-14(3)18(21(25)26-5-2)28-20(17)24-16(23-19)13-27-15-10-8-7-9-11-15/h7-11H,4-6,12-13H2,1-3H3,(H,22,23,24)