ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate

C42H33ClN8O6S2 — CID 157326010

IUPACethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
SMILESCCOC(=O)C(/N=N/c1cccc(Sc2cccnc2)c1)=C(O)c1cccnc1Cl.CCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C21H17ClN4O3S.C21H16N4O3S/c1-2-29-21(28)18(19(27)17-9-5-11-24-20(17)22)26-25-14-6-3-7-15(12-14)30-16-8-4-10-23-13-16;1-2-28-21(27)18-19(26)17-9-5-11-23-20(17)25(24-18)14-6-3-7-15(12-14)29-16-8-4-10-22-13-16/h3-13,27H,2H2,1H3;3-13H,2H2,1H3/b19-18?,26-25+;
InChIKeyDAPRELJSWTZFPM-GNDHJRFVSA-N
MW845.36 g/mol
LogP9.36
Rot. Bonds12

About ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate

ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate (PubChem CID 157326010) has the molecular formula C42H33ClN8O6S2 and a molecular weight of 845.36 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
PubChem CID157326010
Molecular FormulaC42H33ClN8O6S2
Molecular Weight845.36 g/mol
Exact Mass844.17
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
SMILESCCOC(=O)C(/N=N/c1cccc(Sc2cccnc2)c1)=C(O)c1cccnc1Cl.CCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C21H17ClN4O3S.C21H16N4O3S/c1-2-29-21(28)18(19(27)17-9-5-11-24-20(17)22)26-25-14-6-3-7-15(12-14)30-16-8-4-10-23-13-16;1-2-28-21(27)18-19(26)17-9-5-11-23-20(17)25(24-18)14-6-3-7-15(12-14)29-16-8-4-10-22-13-16/h3-13,27H,2H2,1H3;3-13H,2H2,1H3/b19-18?,26-25+;
InChIKeyDAPRELJSWTZFPM-GNDHJRFVSA-N
XLogP9.36
TPSA184.00 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.36
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-Bromopyridine;ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;3-nitrobenzenethiol;3-(3-nitrophenyl)sulfanylpyridine;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid;3-pyridin-3-ylsulfanylaniline
CID 157849868
Ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
CID 158026061
Ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline
CID 159482444
Ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
CID 161771618
Ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid
CID 162087945

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate (CID 157326010) is ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate is CCOC(=O)C(/N=N/c1cccc(Sc2cccnc2)c1)=C(O)c1cccnc1Cl.CCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate?
The InChIKey is DAPRELJSWTZFPM-GNDHJRFVSA-N. The full InChI is InChI=1S/C21H17ClN4O3S.C21H16N4O3S/c1-2-29-21(28)18(19(27)17-9-5-11-24-20(17)22)26-25-14-6-3-7-15(12-14)30-16-8-4-10-23-13-16;1-2-28-21(27)18-19(26)17-9-5-11-23-20(17)25(24-18)14-6-3-7-15(12-14)29-16-8-4-10-22-13-16/h3-13,27H,2H2,1H3;3-13H,2H2,1H3/b19-18?,26-25+;.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate?
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate has a molecular weight of 845.36 g/mol, XLogP of 9.36, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate is sourced from PubChem (CID 157326010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).