4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one

C18H20N2O2S — CID 118484908

IUPAC4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one
SMILESCCc1sc2cc(C)cc(C)c2c1-c1c(O)c(C)nn(C)c1=O
InChIInChI=1S/C18H20N2O2S/c1-6-12-15(14-10(3)7-9(2)8-13(14)23-12)16-17(21)11(4)19-20(5)18(16)22/h7-8,21H,6H2,1-5H3
InChIKeyVRYXJWIOWKYYAX-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.86
Rot. Bonds2

About 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one

4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one (PubChem CID 118484908) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one
PubChem CID118484908
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one
SMILESCCc1sc2cc(C)cc(C)c2c1-c1c(O)c(C)nn(C)c1=O
InChIInChI=1S/C18H20N2O2S/c1-6-12-15(14-10(3)7-9(2)8-13(14)23-12)16-17(21)11(4)19-20(5)18(16)22/h7-8,21H,6H2,1-5H3
InChIKeyVRYXJWIOWKYYAX-UHFFFAOYSA-N
XLogP3.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one?
The IUPAC name of 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one (CID 118484908) is 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one.
What is the SMILES notation for 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one?
The canonical SMILES for 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one is CCc1sc2cc(C)cc(C)c2c1-c1c(O)c(C)nn(C)c1=O.
What is the InChIKey of 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one?
The InChIKey is VRYXJWIOWKYYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-6-12-15(14-10(3)7-9(2)8-13(14)23-12)16-17(21)11(4)19-20(5)18(16)22/h7-8,21H,6H2,1-5H3.
What are the key properties of 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one?
4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one has a molecular weight of 328.44 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4,6-dimethyl-1-benzothiophen-3-yl)-5-hydroxy-2,6-dimethylpyridazin-3-one is sourced from PubChem (CID 118484908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).