1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one

C23H22N2O5S — CID 54735536

IUPAC1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one
SMILESCOc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3ccccc3N1)c(=O)n2CCC1CC1
InChIInChI=1S/C23H22N2O5S/c1-30-15-8-9-19-16(12-15)22(26)21(23(27)25(19)11-10-14-6-7-14)18-13-31(28,29)20-5-3-2-4-17(20)24-18/h2-5,8-9,12-14,24,26H,6-7,10-11H2,1H3
InChIKeyHWNQLPVSHOFCBE-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.71
Rot. Bonds5

About 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one

1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one (PubChem CID 54735536) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one
PubChem CID54735536
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one
SMILESCOc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3ccccc3N1)c(=O)n2CCC1CC1
InChIInChI=1S/C23H22N2O5S/c1-30-15-8-9-19-16(12-15)22(26)21(23(27)25(19)11-10-14-6-7-14)18-13-31(28,29)20-5-3-2-4-17(20)24-18/h2-5,8-9,12-14,24,26H,6-7,10-11H2,1H3
InChIKeyHWNQLPVSHOFCBE-UHFFFAOYSA-N
XLogP3.71
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-(furan-2-ylmethylamino)-4-hydroxyquinolin-2-one
CID 135452900
3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile
CID 54735546
2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile
CID 135438359
dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate
CID 173221800
N-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]cyclopentanecarboxamide
CID 135530708
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one
CID 135530458
4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
CID 59706375
1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one
CID 135525568
3-phenyl-4H-1lambda6,4-benzothiazine 1,1-dioxide
CID 12695092
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
8-methoxy-3-methyl-5-(2-piperidin-4-ylethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 51030571
3-(7-amino-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-1-(2-cyclopropylethyl)quinoline-2,4-dione
CID 11676189

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one?
The IUPAC name of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one (CID 54735536) is 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one.
What is the SMILES notation for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one?
The canonical SMILES for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one is COc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3ccccc3N1)c(=O)n2CCC1CC1.
What is the InChIKey of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one?
The InChIKey is HWNQLPVSHOFCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-30-15-8-9-19-16(12-15)22(26)21(23(27)25(19)11-10-14-6-7-14)18-13-31(28,29)20-5-3-2-4-17(20)24-18/h2-5,8-9,12-14,24,26H,6-7,10-11H2,1H3.
What are the key properties of 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one?
1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one has a molecular weight of 438.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-4-hydroxy-6-methoxyquinolin-2-one is sourced from PubChem (CID 54735536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).