(2-methylsulfanyl-4-oxidanylidene-1H-pyrimidin-6-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: (2-methylsulfanyl-4-oxidanylidene-1H-pyrimidin-6-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: (2-methylsulfanyl-4-oxo-1H-pyrimidin-6-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(methylthio)-4-oxo-1H-pyrimidin-6-yl]methyl ester IUPAC Name: (2-methylsulfanyl-4-oxo-1H-pyrimidin-6-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [4-keto-2-(methylthio)-1H-pyrimidin-6-yl]methyl ester Formula: C19H23N3O5S2 MolecularWeight: 437.53302

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=O)C=C(N1)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CSC1=NC(=O)C=C(N1)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C19H23N3O5S2/c1-28-19-20-15(12-17(23)21-19)13-27-18(24)14-6-8-16(9-7-14)29(25,26)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,21,23)