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

C18H16N2O4S2 — CID 19078951

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate
SMILESCCc1ccc(SSc2ccccn2)cc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O4S2/c1-2-12-6-7-13(25-26-15-5-3-4-10-19-15)11-14(12)18(23)24-20-16(21)8-9-17(20)22/h3-7,10-11H,2,8-9H2,1H3
InChIKeyKWFVBIZEFGWHSN-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.66
Rot. Bonds6

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

(2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate (PubChem CID 19078951) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate
PubChem CID19078951
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate
SMILESCCc1ccc(SSc2ccccn2)cc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H16N2O4S2/c1-2-12-6-7-13(25-26-15-5-3-4-10-19-15)11-14(12)18(23)24-20-16(21)8-9-17(20)22/h3-7,10-11H,2,8-9H2,1H3
InChIKeyKWFVBIZEFGWHSN-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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-ethyl-5-(pyridin-2-yldisulfanyl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate (CID 19078951) is (2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate is CCc1ccc(SSc2ccccn2)cc1C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate?
The InChIKey is KWFVBIZEFGWHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-2-12-6-7-13(25-26-15-5-3-4-10-19-15)11-14(12)18(23)24-20-16(21)8-9-17(20)22/h3-7,10-11H,2,8-9H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 2-ethyl-5-(pyridin-2-yldisulfanyl)benzoate has a molecular weight of 388.47 g/mol, XLogP of 3.66, 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-ethyl-5-(pyridin-2-yldisulfanyl)benzoate is sourced from PubChem (CID 19078951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).