5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile

C14H9N3S — CID 132546343

IUPAC5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile
SMILESCSc1c(C#N)c2ccccc2c2nccnc12
InChIInChI=1S/C14H9N3S/c1-18-14-11(8-15)9-4-2-3-5-10(9)12-13(14)17-7-6-16-12/h2-7H,1H3
InChIKeyZBAPFCDKQCPRDB-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.38
Rot. Bonds1

About 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile

5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile (PubChem CID 132546343) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile
PubChem CID132546343
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile
SMILESCSc1c(C#N)c2ccccc2c2nccnc12
InChIInChI=1S/C14H9N3S/c1-18-14-11(8-15)9-4-2-3-5-10(9)12-13(14)17-7-6-16-12/h2-7H,1H3
InChIKeyZBAPFCDKQCPRDB-UHFFFAOYSA-N
XLogP3.38
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-methylsulfanylbenzo[f]quinoxaline-6-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 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile?
The IUPAC name of 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile (CID 132546343) is 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile.
What is the SMILES notation for 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile?
The canonical SMILES for 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile is CSc1c(C#N)c2ccccc2c2nccnc12.
What is the InChIKey of 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile?
The InChIKey is ZBAPFCDKQCPRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c1-18-14-11(8-15)9-4-2-3-5-10(9)12-13(14)17-7-6-16-12/h2-7H,1H3.
What are the key properties of 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile?
5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanylbenzo[f]quinoxaline-6-carbonitrile is sourced from PubChem (CID 132546343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).