3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

C21H22N4O4S — CID 135530464

IUPAC3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(N)ccc3N2)c(O)c2ccccc21
InChIInChI=1S/C21H22N4O4S/c1-12(2)9-10-25-16-6-4-3-5-14(16)19(26)18(21(25)27)20-23-15-8-7-13(22)11-17(15)30(28,29)24-20/h3-8,11-12,26H,9-10,22H2,1-2H3,(H,23,24)
InChIKeyWFHVKFJPZXPCMR-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.90
Rot. Bonds4

About 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one (PubChem CID 135530464) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one.

Molecular Properties

Compound Name3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one
PubChem CID135530464
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(N)ccc3N2)c(O)c2ccccc21
InChIInChI=1S/C21H22N4O4S/c1-12(2)9-10-25-16-6-4-3-5-14(16)19(26)18(21(25)27)20-23-15-8-7-13(22)11-17(15)30(28,29)24-20/h3-8,11-12,26H,9-10,22H2,1-2H3,(H,23,24)
InChIKeyWFHVKFJPZXPCMR-UHFFFAOYSA-N
XLogP2.90
TPSA126.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one?
The IUPAC name of 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one (CID 135530464) is 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one.
What is the SMILES notation for 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one?
The canonical SMILES for 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(N)ccc3N2)c(O)c2ccccc21.
What is the InChIKey of 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one?
The InChIKey is WFHVKFJPZXPCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-12(2)9-10-25-16-6-4-3-5-14(16)19(26)18(21(25)27)20-23-15-8-7-13(22)11-17(15)30(28,29)24-20/h3-8,11-12,26H,9-10,22H2,1-2H3,(H,23,24).
What are the key properties of 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one?
3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one has a molecular weight of 426.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2-one is sourced from PubChem (CID 135530464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).