(2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate

C17H14N2O4S2 — CID 87671276

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate
SMILESCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1SSc1ccccn1
InChIInChI=1S/C17H14N2O4S2/c1-11-5-6-12(17(22)23-19-15(20)7-8-16(19)21)10-13(11)24-25-14-4-2-3-9-18-14/h2-6,9-10H,7-8H2,1H3
InChIKeyRDMIAOMXUCXRHJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.41
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate

(2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate (PubChem CID 87671276) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate
PubChem CID87671276
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate
SMILESCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1SSc1ccccn1
InChIInChI=1S/C17H14N2O4S2/c1-11-5-6-12(17(22)23-19-15(20)7-8-16(19)21)10-13(11)24-25-14-4-2-3-9-18-14/h2-6,9-10H,7-8H2,1H3
InChIKeyRDMIAOMXUCXRHJ-UHFFFAOYSA-N
XLogP3.41
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.41
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) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate (CID 87671276) is (2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate is Cc1ccc(C(=O)ON2C(=O)CCC2=O)cc1SSc1ccccn1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate?
The InChIKey is RDMIAOMXUCXRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c1-11-5-6-12(17(22)23-19-15(20)7-8-16(19)21)10-13(11)24-25-14-4-2-3-9-18-14/h2-6,9-10H,7-8H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-methyl-3-(pyridin-2-yldisulfanyl)benzoate has a molecular weight of 374.44 g/mol, XLogP of 3.41, 5 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-methyl-3-(pyridin-2-yldisulfanyl)benzoate is sourced from PubChem (CID 87671276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).