3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one

C21H21N3O3S — CID 11675604

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one
SMILESCC(C)CCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c(=O)c2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-14(2)11-12-24-13-16(20(25)15-7-3-5-9-18(15)24)21-22-17-8-4-6-10-19(17)28(26,27)23-21/h3-10,13-14H,11-12H2,1-2H3,(H,22,23)
InChIKeySOCXWPWNDGMBSJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.61
Rot. Bonds4

About 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one (PubChem CID 11675604) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one
PubChem CID11675604
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one
SMILESCC(C)CCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c(=O)c2ccccc21
InChIInChI=1S/C21H21N3O3S/c1-14(2)11-12-24-13-16(20(25)15-7-3-5-9-18(15)24)21-22-17-8-4-6-10-19(17)28(26,27)23-21/h3-10,13-14H,11-12H2,1-2H3,(H,22,23)
InChIKeySOCXWPWNDGMBSJ-UHFFFAOYSA-N
XLogP3.61
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)quinolin-4-one?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one (CID 11675604) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one is CC(C)CCn1cc(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)quinolin-4-one?
The InChIKey is SOCXWPWNDGMBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14(2)11-12-24-13-16(20(25)15-7-3-5-9-18(15)24)21-22-17-8-4-6-10-19(17)28(26,27)23-21/h3-10,13-14H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-4-one has a molecular weight of 395.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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)quinolin-4-one is sourced from PubChem (CID 11675604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).