methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate

C24H25N3O7S — CID 135532914

IUPACmethyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2
InChIInChI=1S/C24H25N3O7S/c1-14(2)10-11-27-18-7-5-4-6-16(18)22(29)21(24(27)30)23-25-17-9-8-15(34-13-20(28)33-3)12-19(17)35(31,32)26-23/h4-9,12,14,29H,10-11,13H2,1-3H3,(H,25,26)
InChIKeyZKZFMOGROZTAOB-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.87
Rot. Bonds7

About methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate

methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate (PubChem CID 135532914) has the molecular formula C24H25N3O7S and a molecular weight of 499.55 g/mol. Its IUPAC name is methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate
PubChem CID135532914
Molecular FormulaC24H25N3O7S
Molecular Weight499.55 g/mol
Exact Mass499.14
IUPAC Namemethyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2
InChIInChI=1S/C24H25N3O7S/c1-14(2)10-11-27-18-7-5-4-6-16(18)22(29)21(24(27)30)23-25-17-9-8-15(34-13-20(28)33-3)12-19(17)35(31,32)26-23/h4-9,12,14,29H,10-11,13H2,1-3H3,(H,25,26)
InChIKeyZKZFMOGROZTAOB-UHFFFAOYSA-N
XLogP2.87
TPSA136.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro-1lambda~6~,2,4-Benzothiadiazin-7-Yl}oxy)acetamide
CID 135446991
2-[[3-(4-hydroxy-1-isopentyl-2-oxo-3-quinolyl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135528453
5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
CID 135566418
2-[[3-(5-hydroxy-2-isopentyl-3-oxo-6-propyl-pyridazin-4-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135414263
2-[[3-(5-hydroxy-2,6-diisopentyl-3-oxo-pyridazin-4-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135414499
2-({3-[1-(cyclobutylamino)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
CID 135441216
1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)quinolin-2-one
CID 135444741
4-hydroxy-1-isopentyl-3-(7-methoxy-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)quinolin-2-one
CID 135450024
2-[[3-(6-butyl-5-hydroxy-2-isopentyl-3-oxo-pyridazin-4-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135505834
3-(1,1-dioxo-1,4-dihydrobenzo[1,2,4]thiadiazin-3-yl)-1-furan-3-ylmethyl-4-hydroxy-1H-quinolin-2-one
CID 135530445
3-(1,1-dioxo-1,4-dihydrobenzo[1,2,4]thiadiazin-3-yl)-4,6-dihydroxy-1-(3-methylbutyl)-1H-quinolin-2-one
CID 135532542
4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)-1-isopentyl-quinolin-2-one
CID 135532798

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate (CID 135532914) is methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate is COC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2.
What is the InChIKey of methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate?
The InChIKey is ZKZFMOGROZTAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S/c1-14(2)10-11-27-18-7-5-4-6-16(18)22(29)21(24(27)30)23-25-17-9-8-15(34-13-20(28)33-3)12-19(17)35(31,32)26-23/h4-9,12,14,29H,10-11,13H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate?
methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate has a molecular weight of 499.55 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate is sourced from PubChem (CID 135532914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).