2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid

C22H16ClNO4S — CID 138658157

IUPAC2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(-c4ccc(O)cc4)cc3n(CC(=O)O)c12
InChIInChI=1S/C22H16ClNO4S/c1-29-22-17(23)9-8-16-20(22)24(11-19(26)27)18-10-13(4-7-15(18)21(16)28)12-2-5-14(25)6-3-12/h2-10,25H,11H2,1H3,(H,26,27)
InChIKeyAJKGQFKTNFEKDK-UHFFFAOYSA-N
MW425.89 g/mol
LogP4.99
Rot. Bonds4

About 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid

2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid (PubChem CID 138658157) has the molecular formula C22H16ClNO4S and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid
PubChem CID138658157
Molecular FormulaC22H16ClNO4S
Molecular Weight425.89 g/mol
Exact Mass425.05
IUPAC Name2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(-c4ccc(O)cc4)cc3n(CC(=O)O)c12
InChIInChI=1S/C22H16ClNO4S/c1-29-22-17(23)9-8-16-20(22)24(11-19(26)27)18-10-13(4-7-15(18)21(16)28)12-2-5-14(25)6-3-12/h2-10,25H,11H2,1H3,(H,26,27)
InChIKeyAJKGQFKTNFEKDK-UHFFFAOYSA-N
XLogP4.99
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid?
The IUPAC name of 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid (CID 138658157) is 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid.
What is the SMILES notation for 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid?
The canonical SMILES for 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid is CSc1c(Cl)ccc2c(=O)c3ccc(-c4ccc(O)cc4)cc3n(CC(=O)O)c12.
What is the InChIKey of 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid?
The InChIKey is AJKGQFKTNFEKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO4S/c1-29-22-17(23)9-8-16-20(22)24(11-19(26)27)18-10-13(4-7-15(18)21(16)28)12-2-5-14(25)6-3-12/h2-10,25H,11H2,1H3,(H,26,27).
What are the key properties of 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid?
2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid has a molecular weight of 425.89 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid is sourced from PubChem (CID 138658157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).