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

C15H18N2O4S2 — CID 141489049

IUPACethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate
SMILESCCOC(=O)C(CCSSc1ccccn1)N1C(=O)CCC1=O
InChIInChI=1S/C15H18N2O4S2/c1-2-21-15(20)11(17-13(18)6-7-14(17)19)8-10-22-23-12-5-3-4-9-16-12/h3-5,9,11H,2,6-8,10H2,1H3
InChIKeyRAYVEGIHZMJQEF-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.29
Rot. Bonds8

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

ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate (PubChem CID 141489049) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate
PubChem CID141489049
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Nameethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate
SMILESCCOC(=O)C(CCSSc1ccccn1)N1C(=O)CCC1=O
InChIInChI=1S/C15H18N2O4S2/c1-2-21-15(20)11(17-13(18)6-7-14(17)19)8-10-22-23-12-5-3-4-9-16-12/h3-5,9,11H,2,6-8,10H2,1H3
InChIKeyRAYVEGIHZMJQEF-UHFFFAOYSA-N
XLogP2.29
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.29
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 ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate?
The IUPAC name of ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate (CID 141489049) is ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate?
The canonical SMILES for ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate is CCOC(=O)C(CCSSc1ccccn1)N1C(=O)CCC1=O.
What is the InChIKey of ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate?
The InChIKey is RAYVEGIHZMJQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-2-21-15(20)11(17-13(18)6-7-14(17)19)8-10-22-23-12-5-3-4-9-16-12/h3-5,9,11H,2,6-8,10H2,1H3.
What are the key properties of ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate?
ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate has a molecular weight of 354.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dioxopyrrolidin-1-yl)-4-(pyridin-2-yldisulfanyl)butanoate is sourced from PubChem (CID 141489049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).