345187 <common-name>3-[4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl butanoate</common-name> <description>3-[4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl butanoate is a compound with the chemical formula C26H34N2O3S. It has an average molecular weight of 454.60 g/mol.</description> <cas nil="true"/> <pubchem-id>36707</pubchem-id> <chemical-formula>C26H34N2O3S</chemical-formula> <weight>454.6</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">2026-08-31T07:40:17Z</created-at> <updated-at type="dateTime">2026-08-31T07:40:17Z</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 nil="true"/> <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>CCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC</moldb-smiles> <moldb-formula>C26H34N2O3S</moldb-formula> <moldb-inchi>InChI=1S/C26H34N2O3S/c1-3-7-26(29)31-17-6-12-27-13-15-28(16-14-27)23-18-20-8-4-5-9-24(20)32-25-11-10-21(30-2)19-22(23)25/h4-5,8-11,19,23H,3,6-7,12-18H2,1-2H3</moldb-inchi> <moldb-inchikey>YATGUSSJSADFSX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">454.2290141</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM341080</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>3-[4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl butanoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzothiepins</klass> <subklass>Dibenzothiepins</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0295547</sync-id> <structure-inchikey>YATGUSSJSADFSX-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000000002080000000000000001000000000000040000001000000000000000200000020000000000000040004000000000000200000000000000000000000000000000000000000000000002400001400010000020000008000000004002001000000004000000010000000000002010004000000080000000010102000004008000080000000000000404000000000010000000008000000000000000000800000000004000008200100000000000000000000a000000000000080000008000040000000000000000000000000000008800002800200000000010000000000000002000040000000010400000000000008000000000000000008</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��� ���� ������h���h�B����� � �� ��������������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:44:18Z</structure-indexed-at> </compound>