(4-oxidanylidene-1H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate

Systemtic Name: (4-oxidanylidene-1H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate Openeye Name: (4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate CAS Name: 2-[(2-cyanophenyl)thio]benzoic acid (4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)methyl ester IUPAC Name: (4-oxo-1H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate Traditional Name: 2-[(2-cyanophenyl)thio]benzoic acid (4-keto-1H-thieno[3,2-d]pyrimidin-2-yl)methyl ester Formula: C21H13N3O3S2 MolecularWeight: 419.47622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2C(=O)OCC3=NC(=O)C4=C(N3)C=CS4

Isomeric SMILES

C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2C(=O)OCC3=NC(=O)C4=C(N3)C=CS4

InChI

InChI=1S/C21H13N3O3S2/c22-11-13-5-1-3-7-16(13)29-17-8-4-2-6-14(17)21(26)27-12-18-23-15-9-10-28-19(15)20(25)24-18/h1-10H,12H2,(H,23,24,25)