2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one

C18H13ClF2N2O2S — CID 54304130

IUPAC2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one
SMILESCOc1c(-c2ccc(SC)c(F)c2)cnn(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C18H13ClF2N2O2S/c1-25-17-12(10-3-6-16(26-2)15(21)7-10)9-22-23(18(17)24)11-4-5-14(20)13(19)8-11/h3-9H,1-2H3
InChIKeySGHKIXFGWUIBNY-UHFFFAOYSA-N
MW394.83 g/mol
LogP4.56
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one

2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one (PubChem CID 54304130) has the molecular formula C18H13ClF2N2O2S and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one
PubChem CID54304130
Molecular FormulaC18H13ClF2N2O2S
Molecular Weight394.83 g/mol
Exact Mass394.04
IUPAC Name2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one
SMILESCOc1c(-c2ccc(SC)c(F)c2)cnn(-c2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C18H13ClF2N2O2S/c1-25-17-12(10-3-6-16(26-2)15(21)7-10)9-22-23(18(17)24)11-4-5-14(20)13(19)8-11/h3-9H,1-2H3
InChIKeySGHKIXFGWUIBNY-UHFFFAOYSA-N
XLogP4.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one (CID 54304130) is 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one is COc1c(-c2ccc(SC)c(F)c2)cnn(-c2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one?
The InChIKey is SGHKIXFGWUIBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O2S/c1-25-17-12(10-3-6-16(26-2)15(21)7-10)9-22-23(18(17)24)11-4-5-14(20)13(19)8-11/h3-9H,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one?
2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one has a molecular weight of 394.83 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-4-methoxypyridazin-3-one is sourced from PubChem (CID 54304130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).