(5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: (5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl ester IUPAC Name: (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid (4-keto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl ester Formula: C22H25N3O5S2 MolecularWeight: 475.581

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=O)NC(=N2)COC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCCC4)C

Isomeric SMILES

CC1=C(SC2=C1C(=O)NC(=N2)COC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCCC4)C

InChI

InChI=1S/C22H25N3O5S2/c1-14-15(2)31-21-19(14)20(26)23-18(24-21)13-30-22(27)16-8-7-9-17(12-16)32(28,29)25-10-5-3-4-6-11-25/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,23,24,26)