(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate

C13H14N2O4S2 — CID 11551591

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate
SMILESO=C(CCCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H14N2O4S2/c16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10/h1-2,4,8H,3,5-7,9H2
InChIKeyJSHOVKSMJRQOGY-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.21
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate

(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate (PubChem CID 11551591) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate
PubChem CID11551591
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate
SMILESO=C(CCCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H14N2O4S2/c16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10/h1-2,4,8H,3,5-7,9H2
InChIKeyJSHOVKSMJRQOGY-UHFFFAOYSA-N
XLogP2.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate (CID 11551591) is (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate is O=C(CCCSSc1ccccn1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate?
The InChIKey is JSHOVKSMJRQOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10/h1-2,4,8H,3,5-7,9H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate has a molecular weight of 326.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate is sourced from PubChem (CID 11551591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).