2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile

C23H22N4O5S — CID 135438359

IUPAC2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCC#N)ccc21
InChIInChI=1S/C23H22N4O5S/c1-14(2)9-11-27-18-8-7-15(32-12-10-24)13-16(18)21(28)20(23(27)29)22-25-17-5-3-4-6-19(17)33(30,31)26-22/h3-8,13-14,28H,9,11-12H2,1-2H3,(H,25,26)
InChIKeyQFXIOPUUUDMJAN-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.22
Rot. Bonds6

About 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile

2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile (PubChem CID 135438359) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile
PubChem CID135438359
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCC#N)ccc21
InChIInChI=1S/C23H22N4O5S/c1-14(2)9-11-27-18-8-7-15(32-12-10-24)13-16(18)21(28)20(23(27)29)22-25-17-5-3-4-6-19(17)33(30,31)26-22/h3-8,13-14,28H,9,11-12H2,1-2H3,(H,25,26)
InChIKeyQFXIOPUUUDMJAN-UHFFFAOYSA-N
XLogP3.22
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile?
The IUPAC name of 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile (CID 135438359) is 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile.
What is the SMILES notation for 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile?
The canonical SMILES for 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCC#N)ccc21.
What is the InChIKey of 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile?
The InChIKey is QFXIOPUUUDMJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-14(2)9-11-27-18-8-7-15(32-12-10-24)13-16(18)21(28)20(23(27)29)22-25-17-5-3-4-6-19(17)33(30,31)26-22/h3-8,13-14,28H,9,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile?
2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile has a molecular weight of 466.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile is sourced from PubChem (CID 135438359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).