[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

Systemtic Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate Openeye Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate CAS Name: 4-(1-pyrrolidinylsulfonyl)benzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester IUPAC Name: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 4-pyrrolidinosulfonylbenzoic acid [4-keto-6-[[(4-methylpyrimidin-2-yl)thio]methyl]pyran-3-yl] ester Formula: C22H21N3O6S2 MolecularWeight: 487.54864

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

Isomeric SMILES

CC1=NC(=NC=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C22H21N3O6S2/c1-15-8-9-23-22(24-15)32-14-17-12-19(26)20(13-30-17)31-21(27)16-4-6-18(7-5-16)33(28,29)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11,14H2,1H3