2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one

C18H13F3N2O2S — CID 51128520

IUPAC2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc(C(=O)Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)s1
InChIInChI=1S/C18H13F3N2O2S/c1-11-7-8-16(26-11)15(24)10-23-17(25)13(18(19,20)21)9-14(22-23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyXMXDRSUTGFGQRE-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.18
Rot. Bonds4

About 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one

2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 51128520) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID51128520
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc(C(=O)Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)s1
InChIInChI=1S/C18H13F3N2O2S/c1-11-7-8-16(26-11)15(24)10-23-17(25)13(18(19,20)21)9-14(22-23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyXMXDRSUTGFGQRE-UHFFFAOYSA-N
XLogP4.18
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one (CID 51128520) is 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one is Cc1ccc(C(=O)Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)s1.
What is the InChIKey of 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is XMXDRSUTGFGQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-11-7-8-16(26-11)15(24)10-23-17(25)13(18(19,20)21)9-14(22-23)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 378.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 51128520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).