[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'}

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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).