(2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate

C18H16N2O4S2 — CID 87349324

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate
SMILESCC(SSc1ccccn1)c1ccccc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O4S2/c1-12(25-26-15-8-4-5-11-19-15)13-6-2-3-7-14(13)18(23)24-20-16(21)9-10-17(20)22/h2-8,11-12H,9-10H2,1H3
InChIKeyFNNPQQWIRMWVLJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.80
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate (PubChem CID 87349324) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate
PubChem CID87349324
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate
SMILESCC(SSc1ccccn1)c1ccccc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O4S2/c1-12(25-26-15-8-4-5-11-19-15)13-6-2-3-7-14(13)18(23)24-20-16(21)9-10-17(20)22/h2-8,11-12H,9-10H2,1H3
InChIKeyFNNPQQWIRMWVLJ-UHFFFAOYSA-N
XLogP3.80
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate (CID 87349324) is (2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate is CC(SSc1ccccn1)c1ccccc1C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate?
The InChIKey is FNNPQQWIRMWVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-12(25-26-15-8-4-5-11-19-15)13-6-2-3-7-14(13)18(23)24-20-16(21)9-10-17(20)22/h2-8,11-12H,9-10H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate has a molecular weight of 388.47 g/mol, XLogP of 3.80, 6 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) 2-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate is sourced from PubChem (CID 87349324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).