2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid

C10H12N6O5S2 — CID 122580429

IUPAC2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid
SMILESN#Cc1nc(NCCS(=O)(=O)O)c(C#N)nc1NCCS(=O)O
InChIInChI=1S/C10H12N6O5S2/c11-5-7-9(13-1-3-22(17)18)15-8(6-12)10(16-7)14-2-4-23(19,20)21/h1-4H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20,21)
InChIKeyPENKDZVZHAOFMT-UHFFFAOYSA-N
MW360.38 g/mol
LogP-0.85
Rot. Bonds8

About 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid

2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid (PubChem CID 122580429) has the molecular formula C10H12N6O5S2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid
PubChem CID122580429
Molecular FormulaC10H12N6O5S2
Molecular Weight360.38 g/mol
Exact Mass360.03
IUPAC Name2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid
SMILESN#Cc1nc(NCCS(=O)(=O)O)c(C#N)nc1NCCS(=O)O
InChIInChI=1S/C10H12N6O5S2/c11-5-7-9(13-1-3-22(17)18)15-8(6-12)10(16-7)14-2-4-23(19,20)21/h1-4H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20,21)
InChIKeyPENKDZVZHAOFMT-UHFFFAOYSA-N
XLogP-0.85
TPSA189.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid (CID 122580429) is 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid is N#Cc1nc(NCCS(=O)(=O)O)c(C#N)nc1NCCS(=O)O.
What is the InChIKey of 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is PENKDZVZHAOFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O5S2/c11-5-7-9(13-1-3-22(17)18)15-8(6-12)10(16-7)14-2-4-23(19,20)21/h1-4H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20,21).
What are the key properties of 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid?
2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 360.38 g/mol, XLogP of -0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,6-dicyano-5-(2-sulfinoethylamino)pyrazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 122580429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).