(phenylmethyl) 3-[2-(butan-2-ylamino)-2-oxidanylidene-ethyl]-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: (phenylmethyl) 3-[2-(butan-2-ylamino)-2-oxidanylidene-ethyl]-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: benzyl 5-methyl-4-oxo-3-[2-oxo-2-(sec-butylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 4-keto-3-[2-keto-2-(sec-butylamino)ethyl]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid benzyl ester Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)CN1C=NC2=C(C1=O)C(=C(S2)C(=O)OCC3=CC=CC=C3)C

Isomeric SMILES

CCC(C)NC(=O)CN1C=NC2=C(C1=O)C(=C(S2)C(=O)OCC3=CC=CC=C3)C

InChI

InChI=1S/C21H23N3O4S/c1-4-13(2)23-16(25)10-24-12-22-19-17(20(24)26)14(3)18(29-19)21(27)28-11-15-8-6-5-7-9-15/h5-9,12-13H,4,10-11H2,1-3H3,(H,23,25)