2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C21H22N4O6S2 — CID 10289022

IUPAC2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccsc21
InChIInChI=1S/C21H22N4O6S2/c1-11(2)5-7-25-20(28)17(18(27)13-6-8-32-21(13)25)19-23-14-4-3-12(31-10-16(22)26)9-15(14)33(29,30)24-19/h3-4,6,8-9,11,17H,5,7,10H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyKPIHNFLWRORWSF-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.02
Rot. Bonds7

About 2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 10289022) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID10289022
Molecular FormulaC21H22N4O6S2
Molecular Weight490.56 g/mol
Exact Mass490.10
IUPAC Name2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccsc21
InChIInChI=1S/C21H22N4O6S2/c1-11(2)5-7-25-20(28)17(18(27)13-6-8-32-21(13)25)19-23-14-4-3-12(31-10-16(22)26)9-15(14)33(29,30)24-19/h3-4,6,8-9,11,17H,5,7,10H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyKPIHNFLWRORWSF-UHFFFAOYSA-N
XLogP2.02
TPSA148.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 10289022) is 2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccsc21.
What is the InChIKey of 2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is KPIHNFLWRORWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c1-11(2)5-7-25-20(28)17(18(27)13-6-8-32-21(13)25)19-23-14-4-3-12(31-10-16(22)26)9-15(14)33(29,30)24-19/h3-4,6,8-9,11,17H,5,7,10H2,1-2H3,(H2,22,26)(H,23,24).
What are the key properties of 2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 490.56 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[7-(3-methylbutyl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 10289022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).