2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C23H22FN3O6S — CID 11785061

IUPAC2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C23H22FN3O6S/c1-3-8-23(2)15-6-4-12(24)9-14(15)20(29)19(21(23)30)22-26-16-7-5-13(33-11-18(25)28)10-17(16)34(31,32)27-22/h4-7,9-10,19H,3,8,11H2,1-2H3,(H2,25,28)(H,26,27)
InChIKeyVASXUMQPLGKTDW-UHFFFAOYSA-N
MW487.51 g/mol
LogP2.34
Rot. Bonds6

About 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 11785061) has the molecular formula C23H22FN3O6S and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID11785061
Molecular FormulaC23H22FN3O6S
Molecular Weight487.51 g/mol
Exact Mass487.12
IUPAC Name2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2cc(F)ccc21
InChIInChI=1S/C23H22FN3O6S/c1-3-8-23(2)15-6-4-12(24)9-14(15)20(29)19(21(23)30)22-26-16-7-5-13(33-11-18(25)28)10-17(16)34(31,32)27-22/h4-7,9-10,19H,3,8,11H2,1-2H3,(H2,25,28)(H,26,27)
InChIKeyVASXUMQPLGKTDW-UHFFFAOYSA-N
XLogP2.34
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 11785061) is 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CCCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2cc(F)ccc21.
What is the InChIKey of 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is VASXUMQPLGKTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6S/c1-3-8-23(2)15-6-4-12(24)9-14(15)20(29)19(21(23)30)22-26-16-7-5-13(33-11-18(25)28)10-17(16)34(31,32)27-22/h4-7,9-10,19H,3,8,11H2,1-2H3,(H2,25,28)(H,26,27).
What are the key properties of 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 487.51 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(7-fluoro-4-methyl-1,3-dioxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 11785061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).