2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid

C22H24ClNO3S — CID 138657930

IUPAC2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid
SMILESCC(C)Sc1c(Cl)ccc2c(=O)c3ccc(C(C)(C)C)cc3n(CC(=O)O)c12
InChIInChI=1S/C22H24ClNO3S/c1-12(2)28-21-16(23)9-8-15-19(21)24(11-18(25)26)17-10-13(22(3,4)5)6-7-14(17)20(15)27/h6-10,12H,11H2,1-5H3,(H,25,26)
InChIKeyDDUJPAWXRJGKET-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.69
Rot. Bonds4

About 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid

2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid (PubChem CID 138657930) has the molecular formula C22H24ClNO3S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid
PubChem CID138657930
Molecular FormulaC22H24ClNO3S
Molecular Weight417.96 g/mol
Exact Mass417.12
IUPAC Name2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid
SMILESCC(C)Sc1c(Cl)ccc2c(=O)c3ccc(C(C)(C)C)cc3n(CC(=O)O)c12
InChIInChI=1S/C22H24ClNO3S/c1-12(2)28-21-16(23)9-8-15-19(21)24(11-18(25)26)17-10-13(22(3,4)5)6-7-14(17)20(15)27/h6-10,12H,11H2,1-5H3,(H,25,26)
InChIKeyDDUJPAWXRJGKET-UHFFFAOYSA-N
XLogP5.69
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid
CID 138658157
2-(5,6-dichloro-2,3-dimethyl-9-oxoacridin-10-yl)acetic acid
CID 138658409
2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetic acid
CID 155297661
2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid
CID 164986153
2-(2-bromo-5,6-dichloro-9-oxoacridin-10-yl)acetic acid
CID 138658101
2-[3-chloro-4-(cyclopropylmethoxy)-6-methyl-9-oxoacridin-10-yl]acetic acid
CID 138658249
2-[3,4-dichloro-6-(4,4-dimethylcyclohexyl)-9-oxoacridin-10-yl]acetic acid
CID 138658416
2-[4-chloro-2-oxo-7-(trifluoromethyl)quinolin-1-yl]acetic acid
CID 69290578
2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid
CID 155297629
2-[3,4-dichloro-6-(cyclopenten-1-yl)-9-oxoacridin-10-yl]acetic acid
CID 138658347
2-(4-chloro-2-methyl-9-oxoacridin-10-yl)acetic acid
CID 138657966
2-(3-chloro-4-methoxy-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(3-chloro-4-methoxy-6-methyl-9-oxoacridin-10-yl)-N-methoxyacetamide;O-methylhydroxylamine;hydrochloride
CID 159639466

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid?
The IUPAC name of 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid (CID 138657930) is 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid.
What is the SMILES notation for 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid?
The canonical SMILES for 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid is CC(C)Sc1c(Cl)ccc2c(=O)c3ccc(C(C)(C)C)cc3n(CC(=O)O)c12.
What is the InChIKey of 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid?
The InChIKey is DDUJPAWXRJGKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3S/c1-12(2)28-21-16(23)9-8-15-19(21)24(11-18(25)26)17-10-13(22(3,4)5)6-7-14(17)20(15)27/h6-10,12H,11H2,1-5H3,(H,25,26).
What are the key properties of 2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid?
2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid has a molecular weight of 417.96 g/mol, XLogP of 5.69, 4 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-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid is sourced from PubChem (CID 138657930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).