5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C15H11FO4S — CID 168598958

IUPAC5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc3sccc3cc2F)C(=O)O1
InChIInChI=1S/C15H11FO4S/c1-15(2)19-13(17)10(14(18)20-15)5-9-7-12-8(3-4-21-12)6-11(9)16/h3-7H,1-2H3
InChIKeyFDONQPJYWUUZTO-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.26
Rot. Bonds1

About 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598958) has the molecular formula C15H11FO4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598958
Molecular FormulaC15H11FO4S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Name5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc3sccc3cc2F)C(=O)O1
InChIInChI=1S/C15H11FO4S/c1-15(2)19-13(17)10(14(18)20-15)5-9-7-12-8(3-4-21-12)6-11(9)16/h3-7H,1-2H3
InChIKeyFDONQPJYWUUZTO-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910
5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325
5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598523
5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599181
5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598355
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598965
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599798
5-[[2-bromo-3-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598511
2,2-dimethyl-5-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168600381
5-[[2-(butan-2-yloxymethyl)-4-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597915

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598958) is 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc3sccc3cc2F)C(=O)O1.
What is the InChIKey of 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is FDONQPJYWUUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4S/c1-15(2)19-13(17)10(14(18)20-15)5-9-7-12-8(3-4-21-12)6-11(9)16/h3-7H,1-2H3.
What are the key properties of 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 306.31 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).