2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione

C17H15NO5S — CID 45123481

IUPAC2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c2cccnc12
InChIInChI=1S/C17H15NO5S/c1-24(22,23)14-8-7-11(10-4-3-9-18-16(10)14)17(21)15-12(19)5-2-6-13(15)20/h3-4,7-9,21H,2,5-6H2,1H3
InChIKeyQAQHLNKCSIBGOV-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.23
Rot. Bonds2

About 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione

2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione (PubChem CID 45123481) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione
PubChem CID45123481
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c2cccnc12
InChIInChI=1S/C17H15NO5S/c1-24(22,23)14-8-7-11(10-4-3-9-18-16(10)14)17(21)15-12(19)5-2-6-13(15)20/h3-4,7-9,21H,2,5-6H2,1H3
InChIKeyQAQHLNKCSIBGOV-UHFFFAOYSA-N
XLogP2.23
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

8-Benzylsulfanylquinoline-5-carboxylic acid
CID 14874953
8-Prop-2-enylsulfanylquinoline-5-carboxylic acid
CID 14874954
8-Hexylsulfanylquinoline-5-carboxylic acid
CID 14874955
8-Phenacylsulfanylquinoline-5-carboxylic acid
CID 14874956
8-(2-Methoxy-2-oxoethyl)sulfanylquinoline-5-carboxylic acid
CID 14874957
8-Methylsulfanylquinoline-5-carboxylic acid
CID 14874958
8-Methylsulfonyl-5-quinolinecarboxylic acid
CID 18403027
4-(Quinolin-8-ylsulfonylmethyl)benzoic acid
CID 59634871
2-(Quinolin-8-ylthiomethyl)benzoic acid
CID 68885229
3-Hydroxy-2-(8-methylsulfonylquinolin-2-yl)inden-1-one
CID 136931454
8-[[4-Carboxy-3-ethenyl-2-(methylideneamino)phenyl]disulfanyl]quinoline-5-carboxylic acid
CID 144616677
5-Methyl-6-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid
CID 166485707

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione (CID 45123481) is 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione is CS(=O)(=O)c1ccc(C(O)=C2C(=O)CCCC2=O)c2cccnc12.
What is the InChIKey of 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione?
The InChIKey is QAQHLNKCSIBGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-24(22,23)14-8-7-11(10-4-3-9-18-16(10)14)17(21)15-12(19)5-2-6-13(15)20/h3-4,7-9,21H,2,5-6H2,1H3.
What are the key properties of 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione?
2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione has a molecular weight of 345.38 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(8-methylsulfonylquinolin-5-yl)methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 45123481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).