2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

C15H4ClN5S2 — CID 139370780

IUPAC2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESN#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1ccccc1Cl
InChIInChI=1S/C15H4ClN5S2/c16-10-4-2-1-3-8(10)9(5-17)15-22-13-14(23-15)21-12(7-19)11(6-18)20-13/h1-4H
InChIKeyOYKUVBFASYNKIP-UHFFFAOYSA-N
MW353.82 g/mol
LogP3.96
Rot. Bonds1

About 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (PubChem CID 139370780) has the molecular formula C15H4ClN5S2 and a molecular weight of 353.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
PubChem CID139370780
Molecular FormulaC15H4ClN5S2
Molecular Weight353.82 g/mol
Exact Mass352.96
IUPAC Name2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESN#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1ccccc1Cl
InChIInChI=1S/C15H4ClN5S2/c16-10-4-2-1-3-8(10)9(5-17)15-22-13-14(23-15)21-12(7-19)11(6-18)20-13/h1-4H
InChIKeyOYKUVBFASYNKIP-UHFFFAOYSA-N
XLogP3.96
TPSA97.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (CID 139370780) is 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is N#CC(=C1Sc2nc(C#N)c(C#N)nc2S1)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The InChIKey is OYKUVBFASYNKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4ClN5S2/c16-10-4-2-1-3-8(10)9(5-17)15-22-13-14(23-15)21-12(7-19)11(6-18)20-13/h1-4H.
What are the key properties of 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile has a molecular weight of 353.82 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)-cyanomethylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is sourced from PubChem (CID 139370780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).