<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">339043</id>
  <title nil="true"/>
  <common-name>2-amino-1-(4-bromophenyl)-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4h-quinoline-3-carbonitrile</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>4334831</pubchem-id>
  <chemical-formula>C24H24BrN3OS</chemical-formula>
  <weight>482.4</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">2026-08-30T22:15:06Z</created-at>
  <updated-at type="dateTime">2026-08-30T22:15:06Z</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>CC1=CC(=C(S1)C)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC=C(C=C4)Br)N)C#N</moldb-smiles>
  <moldb-formula>C24H24BrN3OS</moldb-formula>
  <moldb-inchi>InChI=1S/C24H24BrN3OS/c1-13-9-17(14(2)30-13)21-18(12-26)23(27)28(16-7-5-15(25)6-8-16)19-10-24(3,4)11-20(29)22(19)21/h5-9,21H,10-11,27H2,1-4H3</moldb-inchi>
  <moldb-inchikey>IWTQJQIAIVJLOY-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">481.08235</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.7</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>CHEM334936</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>2-amino-1-(4-bromophenyl)-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4h-quinoline-3-carbonitrile</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>Quinolines and derivatives</klass>
  <subklass>Phenylquinolines</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0289468</sync-id>
  <structure-inchikey>IWTQJQIAIVJLOY-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>90800000000001000000000004002000000000004000084100000000000000000060000000040000000001000004000000000000000000000000000000000000000000000100000000000020000030400000000040800001000000000200000000000000000000100000000400020108000000000000000000101000000048000080000000000000800004001080000000000000000000000020000004000000000000000000088040000000000000004000000100100000000000000000000200000000000100204000000002000000002000000200000000000000000040000000000040000200000000000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>711652008d12866481001f64c128b040d202940283052010813d62c08224584c6c220459138002000140410a08c080200460032d42cd322500ae673984a04114c7113c881290140800921040167202000a14c5c151211f33420405e6c02258048c38052f004c2228600a8481dd948069308680528581c106551c2c6002710002184410094ef8824808a60252c86d0098391d8a3244411e8250228c2068c0818444d7303008b2e23002000968017c35140ec00002a94308401ab04b301cc00212a09000e444d0033319c085c0573102910c010010030072240d402284ab02830093386d1418890120538804015596208a2850473090c2060e9108122052030647</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">2026-09-19T05:39:39Z</structure-indexed-at>
</compound>
