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

C22H23N3O5S — CID 135450024

IUPAC4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2
InChIInChI=1S/C22H23N3O5S/c1-13(2)10-11-25-17-7-5-4-6-15(17)20(26)19(22(25)27)21-23-16-9-8-14(30-3)12-18(16)31(28,29)24-21/h4-9,12-13,26H,10-11H2,1-3H3,(H,23,24)
InChIKeyPZDPIIVNPZHVPR-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.32
Rot. Bonds5

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

4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one (PubChem CID 135450024) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one
PubChem CID135450024
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2
InChIInChI=1S/C22H23N3O5S/c1-13(2)10-11-25-17-7-5-4-6-15(17)20(26)19(22(25)27)21-23-16-9-8-14(30-3)12-18(16)31(28,29)24-21/h4-9,12-13,26H,10-11H2,1-3H3,(H,23,24)
InChIKeyPZDPIIVNPZHVPR-UHFFFAOYSA-N
XLogP3.32
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one?
The IUPAC name of 4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one (CID 135450024) is 4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one.
What is the SMILES notation for 4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one?
The canonical SMILES for 4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one is COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2.
What is the InChIKey of 4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one?
The InChIKey is PZDPIIVNPZHVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-13(2)10-11-25-17-7-5-4-6-15(17)20(26)19(22(25)27)21-23-16-9-8-14(30-3)12-18(16)31(28,29)24-21/h4-9,12-13,26H,10-11H2,1-3H3,(H,23,24).
What are the key properties of 4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one?
4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one has a molecular weight of 441.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinolin-2-one is sourced from PubChem (CID 135450024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).