(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4,6-dimethyl-2-methylsulfanyl-pyrimidin-5-yl)propanoate CAS Name: 3-[4,6-dimethyl-2-(methylthio)-5-pyrimidinyl]propanoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate Traditional Name: 3-[4,6-dimethyl-2-(methylthio)pyrimidin-5-yl]propionic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C20H23ClN2O4S MolecularWeight: 422.92562

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CC1=C(C(=NC(=N1)SC)C)CCC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C20H23ClN2O4S/c1-12-15(13(2)23-20(22-12)28-3)5-6-18(24)27-11-14-9-16(21)19-17(10-14)25-7-4-8-26-19/h9-10H,4-8,11H2,1-3H3