2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile

C20H11N3O2S — CID 168518412

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cccnc1Sc1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H11N3O2S/c21-12-13-6-5-11-22-18(13)26-17-10-4-3-9-16(17)23-19(24)14-7-1-2-8-15(14)20(23)25/h1-11H
InChIKeyDBJNOEXEVMPNES-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.91
Rot. Bonds3

About 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile

2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile (PubChem CID 168518412) has the molecular formula C20H11N3O2S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile
PubChem CID168518412
Molecular FormulaC20H11N3O2S
Molecular Weight357.39 g/mol
Exact Mass357.06
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cccnc1Sc1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H11N3O2S/c21-12-13-6-5-11-22-18(13)26-17-10-4-3-9-16(17)23-19(24)14-7-1-2-8-15(14)20(23)25/h1-11H
InChIKeyDBJNOEXEVMPNES-UHFFFAOYSA-N
XLogP3.91
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile (CID 168518412) is 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile is N#Cc1cccnc1Sc1ccccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is DBJNOEXEVMPNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O2S/c21-12-13-6-5-11-22-18(13)26-17-10-4-3-9-16(17)23-19(24)14-7-1-2-8-15(14)20(23)25/h1-11H.
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile?
2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 357.39 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)phenyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 168518412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).