12505 <common-name>Neoheptaneperoxoic acid, 1,1-dimethylethyl ester</common-name> <description>Neoheptaneperoxoic acid, 1,1-dimethylethyl ester belongs to the thienopyridines, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C17H20N2O2S and an average molecular weight of 316.42 g/mol. In industrial applications, Neoheptaneperoxoic acid, 1,1-dimethylethyl ester serves as a catalyst and a chemical reaction regulator. Additionally, it is used in Polyvinyl Chloride plastics. Regarding its biological activity, the compound interacts with three recorded protein targets, where it acts as an inhibitor or upregulator of Nuclear factor erythroid 2-related factor 2 (NFE2L2), Prostaglandin G/H synthase 1 (PTGS1), and Prostaglandin G/H synthase 2 (PTGS2).</description> <cas>26748-38-9</cas> <pubchem-id>5480</pubchem-id> <chemical-formula>C17H20N2O2S</chemical-formula> <weight>202.29</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T03:38:09Z</created-at> <updated-at type="dateTime">2026-05-14T19:28:31Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB13001</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCOC(=O)C1=C(N)SC2=C1CCN(CC1=CC=CC=C1)C2</moldb-smiles> <moldb-formula>C17H20N2O2S</moldb-formula> <moldb-inchi>InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3</moldb-inchi> <moldb-inchikey>PFENFDGYVLAFBR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">316.42</moldb-average-mass> <moldb-mono-mass type="decimal">316.124549066</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.94</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>5280</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM011400</chemdb-id> <dsstox-id>DTXSID9023677</dsstox-id> <toxcast-id>23677</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00028183</susdat-id> <iupac>ethyl 2-amino-6-benzyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate</iupac> <moldb-polar-surface-area>55.56</moldb-polar-surface-area> <moldb-refractivity>90.04699999999998</moldb-refractivity> <moldb-polarizability>34.64435646530739</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>17.64624117965678</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.30995677262561</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.20</moldb-alogps-logp> <moldb-alogps-logs>-4.18</moldb-alogps-logs> <moldb-alogps-solubility>2.10e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Thienopyridines</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0173995</sync-id> <structure-inchikey>PFENFDGYVLAFBR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2002000000980000000000000050002000000000000000000000000000000002000000000000000040000004000000000008000000000000000000000000000000000000200000000000000020000010000100000000000000010000200000011000000000000000000000000000020100000000000000000000000008000040200000800000000000000000001000000100000000020000000000000000000000000000000000080000000000000000004000008000000000020080000000000000000000000000000000000010000000002000200220041000010400000000400000000040000000000400000020000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`�������(�������(�������(������@(������@(�������h�������@(������@(������@(�������`�������`������� ������`������@(������@h�������@h�������@h�������@h�������@h��������`�������������� ��(��� ��h��� ��h�� h� h� ������ � �������h���h���h���h���h� �� �h���h�� �B�������� ��� � �����������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:04:49Z</structure-indexed-at> </compound>