dimethyl 3-[4-[2-(3,4-dimethoxyphenyl)sulfanylethanoylamino]pyrazol-1-yl]pentanedioate

Systemtic Name: dimethyl 3-[4-[2-(3,4-dimethoxyphenyl)sulfanylethanoylamino]pyrazol-1-yl]pentanedioate Openeye Name: dimethyl 3-[4-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]pyrazol-1-yl]pentanedioate CAS Name: 3-[4-[[2-[(3,4-dimethoxyphenyl)thio]-1-oxoethyl]amino]-1-pyrazolyl]pentanedioic acid dimethyl ester IUPAC Name: dimethyl 3-[4-[[2-(3,4-dimethoxyphenyl)sulfanylacetyl]amino]pyrazol-1-yl]pentanedioate Traditional Name: 3-[4-[[2-[(3,4-dimethoxyphenyl)thio]acetyl]amino]pyrazol-1-yl]glutaric acid dimethyl ester Formula: C20H25N3O7S MolecularWeight: 451.4934

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)SCC(=O)NC2=CN(N=C2)C(CC(=O)OC)CC(=O)OC)OC

Isomeric SMILES

COC1=C(C=C(C=C1)SCC(=O)NC2=CN(N=C2)C(CC(=O)OC)CC(=O)OC)OC

InChI

InChI=1S/C20H25N3O7S/c1-27-16-6-5-15(9-17(16)28-2)31-12-18(24)22-13-10-21-23(11-13)14(7-19(25)29-3)8-20(26)30-4/h5-6,9-11,14H,7-8,12H2,1-4H3,(H,22,24)