[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C22H17ClN4O4S — CID 27966061

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O4S/c1-14-12-18(28)21(26-27(14)16-8-6-15(23)7-9-16)22(30)31-13-20(29)25-17-4-2-3-5-19(17)32-11-10-24/h2-9,12H,11,13H2,1H3,(H,25,29)
InChIKeyIHFRIKHZEDSDJD-UHFFFAOYSA-N
MW468.92 g/mol
LogP3.61
Rot. Bonds7

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 27966061) has the molecular formula C22H17ClN4O4S and a molecular weight of 468.92 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID27966061
Molecular FormulaC22H17ClN4O4S
Molecular Weight468.92 g/mol
Exact Mass468.07
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN4O4S/c1-14-12-18(28)21(26-27(14)16-8-6-15(23)7-9-16)22(30)31-13-20(29)25-17-4-2-3-5-19(17)32-11-10-24/h2-9,12H,11,13H2,1H3,(H,25,29)
InChIKeyIHFRIKHZEDSDJD-UHFFFAOYSA-N
XLogP3.61
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate with MolForge

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805528
[2-(2-methylpropylamino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 40709176
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 8537721
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352362
(2-anilino-2-oxoethyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124998
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966034
[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125444
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30065106
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625908
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 27966061) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)nn1-c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is IHFRIKHZEDSDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4S/c1-14-12-18(28)21(26-27(14)16-8-6-15(23)7-9-16)22(30)31-13-20(29)25-17-4-2-3-5-19(17)32-11-10-24/h2-9,12H,11,13H2,1H3,(H,25,29).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 468.92 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 27966061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).