2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid

C20H20ClNO3S — CID 138657983

IUPAC2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(C(C)(C)C)cc3n(CC(=O)O)c12
InChIInChI=1S/C20H20ClNO3S/c1-20(2,3)11-5-6-12-15(9-11)22(10-16(23)24)17-13(18(12)25)7-8-14(21)19(17)26-4/h5-9H,10H2,1-4H3,(H,23,24)
InChIKeyCLGJCTXUWJLYHO-UHFFFAOYSA-N
MW389.90 g/mol
LogP4.91
Rot. Bonds3

About 2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid

2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid (PubChem CID 138657983) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid
PubChem CID138657983
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(C(C)(C)C)cc3n(CC(=O)O)c12
InChIInChI=1S/C20H20ClNO3S/c1-20(2,3)11-5-6-12-15(9-11)22(10-16(23)24)17-13(18(12)25)7-8-14(21)19(17)26-4/h5-9H,10H2,1-4H3,(H,23,24)
InChIKeyCLGJCTXUWJLYHO-UHFFFAOYSA-N
XLogP4.91
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid?
The IUPAC name of 2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid (CID 138657983) is 2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid.
What is the SMILES notation for 2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid?
The canonical SMILES for 2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid is CSc1c(Cl)ccc2c(=O)c3ccc(C(C)(C)C)cc3n(CC(=O)O)c12.
What is the InChIKey of 2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid?
The InChIKey is CLGJCTXUWJLYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-20(2,3)11-5-6-12-15(9-11)22(10-16(23)24)17-13(18(12)25)7-8-14(21)19(17)26-4/h5-9H,10H2,1-4H3,(H,23,24).
What are the key properties of 2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid?
2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid has a molecular weight of 389.90 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-3-chloro-4-methylsulfanyl-9-oxoacridin-10-yl)acetic acid is sourced from PubChem (CID 138657983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).