(2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate

C14H16N2O4S2 — CID 87534914

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate
SMILESO=C(CCCCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C14H16N2O4S2/c17-12-7-8-13(18)16(12)20-14(19)6-2-4-10-21-22-11-5-1-3-9-15-11/h1,3,5,9H,2,4,6-8,10H2
InChIKeyABQGFYSYSCHJNB-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.60
Rot. Bonds8

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

(2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate (PubChem CID 87534914) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate
PubChem CID87534914
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate
SMILESO=C(CCCCSSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C14H16N2O4S2/c17-12-7-8-13(18)16(12)20-14(19)6-2-4-10-21-22-11-5-1-3-9-15-11/h1,3,5,9H,2,4,6-8,10H2
InChIKeyABQGFYSYSCHJNB-UHFFFAOYSA-N
XLogP2.60
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.60
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) 5-(pyridin-2-yldisulfanyl)pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate (CID 87534914) is (2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate is O=C(CCCCSSc1ccccn1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate?
The InChIKey is ABQGFYSYSCHJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c17-12-7-8-13(18)16(12)20-14(19)6-2-4-10-21-22-11-5-1-3-9-15-11/h1,3,5,9H,2,4,6-8,10H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-(pyridin-2-yldisulfanyl)pentanoate has a molecular weight of 340.43 g/mol, XLogP of 2.60, 8 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) 5-(pyridin-2-yldisulfanyl)pentanoate is sourced from PubChem (CID 87534914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).