2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

C16H7N5O2S3 — CID 153332735

IUPAC2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESCS(=O)(=O)c1ccc(C(C#N)=C2Sc3nc(C#N)c(C#N)nc3S2)cc1
InChIInChI=1S/C16H7N5O2S3/c1-26(22,23)10-4-2-9(3-5-10)11(6-17)16-24-14-15(25-16)21-13(8-19)12(7-18)20-14/h2-5H,1H3
InChIKeyZITYKZZJNFDSGW-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.71
Rot. Bonds2

About 2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (PubChem CID 153332735) has the molecular formula C16H7N5O2S3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
PubChem CID153332735
Molecular FormulaC16H7N5O2S3
Molecular Weight397.47 g/mol
Exact Mass396.98
IUPAC Name2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESCS(=O)(=O)c1ccc(C(C#N)=C2Sc3nc(C#N)c(C#N)nc3S2)cc1
InChIInChI=1S/C16H7N5O2S3/c1-26(22,23)10-4-2-9(3-5-10)11(6-17)16-24-14-15(25-16)21-13(8-19)12(7-18)20-14/h2-5H,1H3
InChIKeyZITYKZZJNFDSGW-UHFFFAOYSA-N
XLogP2.71
TPSA131.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The IUPAC name of 2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (CID 153332735) is 2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.
What is the SMILES notation for 2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The canonical SMILES for 2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is CS(=O)(=O)c1ccc(C(C#N)=C2Sc3nc(C#N)c(C#N)nc3S2)cc1.
What is the InChIKey of 2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The InChIKey is ZITYKZZJNFDSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7N5O2S3/c1-26(22,23)10-4-2-9(3-5-10)11(6-17)16-24-14-15(25-16)21-13(8-19)12(7-18)20-14/h2-5H,1H3.
What are the key properties of 2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile has a molecular weight of 397.47 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-(4-methylsulfonylphenyl)methylidene]-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is sourced from PubChem (CID 153332735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).