3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione

C20H20N4O4S — CID 11538841

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione
SMILESCC(C)CCn1c(=O)n(C2=NS(=O)(=O)c3ccccc3N2)c(=O)c2ccccc21
InChIInChI=1S/C20H20N4O4S/c1-13(2)11-12-23-16-9-5-3-7-14(16)18(25)24(20(23)26)19-21-15-8-4-6-10-17(15)29(27,28)22-19/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyWWMFILWMFSVIKO-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.23
Rot. Bonds3

About 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione (PubChem CID 11538841) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione
PubChem CID11538841
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione
SMILESCC(C)CCn1c(=O)n(C2=NS(=O)(=O)c3ccccc3N2)c(=O)c2ccccc21
InChIInChI=1S/C20H20N4O4S/c1-13(2)11-12-23-16-9-5-3-7-14(16)18(25)24(20(23)26)19-21-15-8-4-6-10-17(15)29(27,28)22-19/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyWWMFILWMFSVIKO-UHFFFAOYSA-N
XLogP2.23
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione (CID 11538841) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione is CC(C)CCn1c(=O)n(C2=NS(=O)(=O)c3ccccc3N2)c(=O)c2ccccc21.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione?
The InChIKey is WWMFILWMFSVIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-13(2)11-12-23-16-9-5-3-7-14(16)18(25)24(20(23)26)19-21-15-8-4-6-10-17(15)29(27,28)22-19/h3-10,13H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione has a molecular weight of 412.47 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione is sourced from PubChem (CID 11538841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).