[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate

C26H18N2O4S — CID 59928962

IUPAC[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate
SMILESO=C(Oc1ccc(SCCN2C(=O)C=CC2=O)cc1)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C26H18N2O4S/c29-23-13-14-24(30)28(23)15-16-33-18-11-9-17(10-12-18)32-26(31)25-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)25/h1-14H,15-16H2
InChIKeyIKBZHBIRDURGBH-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.62
Rot. Bonds6

About [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate

[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate (PubChem CID 59928962) has the molecular formula C26H18N2O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate.

Molecular Properties

Compound Name[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate
PubChem CID59928962
Molecular FormulaC26H18N2O4S
Molecular Weight454.51 g/mol
Exact Mass454.10
IUPAC Name[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate
SMILESO=C(Oc1ccc(SCCN2C(=O)C=CC2=O)cc1)c1c2ccccc2nc2ccccc12
InChIInChI=1S/C26H18N2O4S/c29-23-13-14-24(30)28(23)15-16-33-18-11-9-17(10-12-18)32-26(31)25-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)25/h1-14H,15-16H2
InChIKeyIKBZHBIRDURGBH-UHFFFAOYSA-N
XLogP4.62
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate 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

(4-chlorophenyl) acridine-9-carboxylate
CID 609870
[4-[2-(2-aminoethoxy)ethoxy]phenyl] acridine-9-carboxylate
CID 21267469
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate
CID 88632344
methyl acridine-9-carboxylate
CID 21211
phenyl 2,7-dimethoxyacridine-9-carboxylate
CID 19364944
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
(4-carbamoylphenyl) 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 75401713
phenyl 2-sulfanylnaphthalene-1-carboxylate
CID 91253104
2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 70025453
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2469012
2-(diethylamino)ethyl acridine-9-carboxylate;hydrochloride
CID 138400827
3-(2-methyl-4-oxoquinazolin-3-yl)propyl 2-(4-chlorophenyl)sulfanylacetate
CID 30339679

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate?
The IUPAC name of [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate (CID 59928962) is [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate.
What is the SMILES notation for [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate?
The canonical SMILES for [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate is O=C(Oc1ccc(SCCN2C(=O)C=CC2=O)cc1)c1c2ccccc2nc2ccccc12.
What is the InChIKey of [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate?
The InChIKey is IKBZHBIRDURGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4S/c29-23-13-14-24(30)28(23)15-16-33-18-11-9-17(10-12-18)32-26(31)25-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)25/h1-14H,15-16H2.
What are the key properties of [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate?
[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]phenyl] acridine-9-carboxylate is sourced from PubChem (CID 59928962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).