4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile

C17H13N3O2S — CID 19057450

IUPAC4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)CC(Sc3cccc(N)c3)C2=O)cc1
InChIInChI=1S/C17H13N3O2S/c18-10-11-4-6-13(7-5-11)20-16(21)9-15(17(20)22)23-14-3-1-2-12(19)8-14/h1-8,15H,9,19H2
InChIKeyXJBWLTAYLAXWMC-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.56
Rot. Bonds3

About 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile

4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 19057450) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID19057450
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)CC(Sc3cccc(N)c3)C2=O)cc1
InChIInChI=1S/C17H13N3O2S/c18-10-11-4-6-13(7-5-11)20-16(21)9-15(17(20)22)23-14-3-1-2-12(19)8-14/h1-8,15H,9,19H2
InChIKeyXJBWLTAYLAXWMC-UHFFFAOYSA-N
XLogP2.56
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile 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 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile (CID 19057450) is 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)CC(Sc3cccc(N)c3)C2=O)cc1.
What is the InChIKey of 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is XJBWLTAYLAXWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c18-10-11-4-6-13(7-5-11)20-16(21)9-15(17(20)22)23-14-3-1-2-12(19)8-14/h1-8,15H,9,19H2.
What are the key properties of 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 323.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 19057450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).