Ethyl 5-amino-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID
719449
Structure
Molecular Formula
Synonyms
- ethyl 5-amino-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
- 123542-48-3
- CHEMBL460366
- ethyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
- MLS000062428
Molecular Weight
345.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-07-08
- Modify:2025-02-01
Description
5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester is a substituted aniline and a member of methoxybenzenes.
Chemical Structure Depiction
ethyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C16H15N3O4S/c1-3-23-16(21)13-11-8-24-14(17)12(11)15(20)19(18-13)9-4-6-10(22-2)7-5-9/h4-8H,3,17H2,1-2H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
ZHOXCPCRQLGLIL-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=C(C=C3)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C16H15N3O4S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
- ethyl 5-amino-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
- 123542-48-3
- CHEMBL460366
- ethyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
- MLS000062428
- ChemDiv3_006700
- Oprea1_265176
- cid_719449
- SCHEMBL7877231
- CHEBI:112284
- HMS1492A12
- HMS2481H16
- BDBM50253797
- STK278386
- AKOS000601413
- CCG-239127
- IDI1_024610
- NCGC00053250-02
- NCGC00053250-03
- SMR000073134
- MLS000062428-02
- BRD-K84447645-001-01-6
- Q27192387
- F2135-0241
- 5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester
- 5-amino-3-(4-methoxy-phenyl)-4-oxo-3,4-dihydro-thieno[3,4-d]pyridazine-1-carboxylic acid ethyl ester
- Thieno[3,4-d]pyridazine-1-carboxylic acid, 5-amino-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-, ethyl ester
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
345.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
345.07832714 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
345.07832714 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
122 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
533
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZHOXCPCRQLGLIL-UHFFFAOYSA-N
- ChEBI5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl esterhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:112284
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawThieno[3,4-d]pyridazine-1-carboxylic acid, 5-amino-3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-, ethyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseEthyl 5-amino-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylatehttps://spectrabase.com/spectrum/GfVlc8hLNid
- Wikidata5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl esterhttps://www.wikidata.org/wiki/Q27192387
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389367335https://pubchem.ncbi.nlm.nih.gov/substance/389367335
CONTENTS