ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate

C16H13ClF4N2O3S — CID 22508469

IUPACethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(-n2ncc(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF4N2O3S/c1-3-26-15(25)8(2)27-13-6-12(11(18)5-10(13)17)23-14(24)4-9(7-22-23)16(19,20)21/h4-8H,3H2,1-2H3
InChIKeyPSLWANZSOGEEOJ-UHFFFAOYSA-N
MW424.80 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate

ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate (PubChem CID 22508469) has the molecular formula C16H13ClF4N2O3S and a molecular weight of 424.80 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate
PubChem CID22508469
Molecular FormulaC16H13ClF4N2O3S
Molecular Weight424.80 g/mol
Exact Mass424.03
IUPAC Nameethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1cc(-n2ncc(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF4N2O3S/c1-3-26-15(25)8(2)27-13-6-12(11(18)5-10(13)17)23-14(24)4-9(7-22-23)16(19,20)21/h4-8H,3H2,1-2H3
InChIKeyPSLWANZSOGEEOJ-UHFFFAOYSA-N
XLogP4.09
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
CID 176895337
2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one
CID 139895632
ethyl 2-[2-chloro-4-fluoro-5-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]phenyl]sulfanylpropanoate
CID 22898333
2-(2,4-dichloro-5-methoxyphenyl)-5-(trifluoromethyl)pyridazin-3-one
CID 18345652
2-[7-chloro-5-fluoro-2-(2-methylpropyl)-1,3-benzoxazol-4-yl]-5-(trifluoromethyl)pyridazin-3-one
CID 70011121
ethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropylacetate
CID 155624714
ethyl (2R)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-fluoro-1,3-benzothiazol-2-yl]sulfanyl]propanoate
CID 171713828
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614
ethyl 2-[[3-chloro-6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-5-fluoro-2-pyridinyl]sulfanyl]propanoate
CID 167670102
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate
CID 70263202
ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270749

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate (CID 22508469) is ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1cc(-n2ncc(C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate?
The InChIKey is PSLWANZSOGEEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O3S/c1-3-26-15(25)8(2)27-13-6-12(11(18)5-10(13)17)23-14(24)4-9(7-22-23)16(19,20)21/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate?
ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate has a molecular weight of 424.80 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 22508469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).