3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one

C14H9F3N2O2S — CID 59376619

IUPAC3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one
SMILESCOc1ccc(-c2ccc(=O)[nH]n2)c2cc(C(F)(F)F)sc12
InChIInChI=1S/C14H9F3N2O2S/c1-21-10-4-2-7(9-3-5-12(20)19-18-9)8-6-11(14(15,16)17)22-13(8)10/h2-6H,1H3,(H,19,20)
InChIKeyDHLRXXOIPPJRCP-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.68
Rot. Bonds2

About 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one

3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one (PubChem CID 59376619) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one
PubChem CID59376619
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one
SMILESCOc1ccc(-c2ccc(=O)[nH]n2)c2cc(C(F)(F)F)sc12
InChIInChI=1S/C14H9F3N2O2S/c1-21-10-4-2-7(9-3-5-12(20)19-18-9)8-6-11(14(15,16)17)22-13(8)10/h2-6H,1H3,(H,19,20)
InChIKeyDHLRXXOIPPJRCP-UHFFFAOYSA-N
XLogP3.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one (CID 59376619) is 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one is COc1ccc(-c2ccc(=O)[nH]n2)c2cc(C(F)(F)F)sc12.
What is the InChIKey of 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one?
The InChIKey is DHLRXXOIPPJRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c1-21-10-4-2-7(9-3-5-12(20)19-18-9)8-6-11(14(15,16)17)22-13(8)10/h2-6H,1H3,(H,19,20).
What are the key properties of 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one?
3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one has a molecular weight of 326.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-2-(trifluoromethyl)-1-benzothiophen-4-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 59376619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).