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

C25H27N3O6S — CID 11202785

IUPAC2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C25H27N3O6S/c1-3-11-25(12-4-2)17-8-6-5-7-16(17)22(30)21(23(25)31)24-27-18-10-9-15(34-14-20(26)29)13-19(18)35(32,33)28-24/h5-10,13,21H,3-4,11-12,14H2,1-2H3,(H2,26,29)(H,27,28)
InChIKeyWMFCRRAFQFWXFF-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.98
Rot. Bonds8

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

2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 11202785) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID11202785
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C25H27N3O6S/c1-3-11-25(12-4-2)17-8-6-5-7-16(17)22(30)21(23(25)31)24-27-18-10-9-15(34-14-20(26)29)13-19(18)35(32,33)28-24/h5-10,13,21H,3-4,11-12,14H2,1-2H3,(H2,26,29)(H,27,28)
InChIKeyWMFCRRAFQFWXFF-UHFFFAOYSA-N
XLogP2.98
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.98
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-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 11202785) is 2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is WMFCRRAFQFWXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-3-11-25(12-4-2)17-8-6-5-7-16(17)22(30)21(23(25)31)24-27-18-10-9-15(34-14-20(26)29)13-19(18)35(32,33)28-24/h5-10,13,21H,3-4,11-12,14H2,1-2H3,(H2,26,29)(H,27,28).
What are the key properties of 2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 497.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 11202785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).