(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate

C17H14N2O4S — CID 10154439

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(CSc2ccccn2)cc1
InChIInChI=1S/C17H14N2O4S/c20-15-8-9-16(21)19(15)23-17(22)13-6-4-12(5-7-13)11-24-14-3-1-2-10-18-14/h1-7,10H,8-9,11H2
InChIKeyNKODJISANLPPKC-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.59
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate

(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate (PubChem CID 10154439) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate
PubChem CID10154439
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(CSc2ccccn2)cc1
InChIInChI=1S/C17H14N2O4S/c20-15-8-9-16(21)19(15)23-17(22)13-6-4-12(5-7-13)11-24-14-3-1-2-10-18-14/h1-7,10H,8-9,11H2
InChIKeyNKODJISANLPPKC-UHFFFAOYSA-N
XLogP2.59
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(pyridin-2-ylsulfanylmethyl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate (CID 10154439) is (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate is O=C(ON1C(=O)CCC1=O)c1ccc(CSc2ccccn2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate?
The InChIKey is NKODJISANLPPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-15-8-9-16(21)19(15)23-17(22)13-6-4-12(5-7-13)11-24-14-3-1-2-10-18-14/h1-7,10H,8-9,11H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate has a molecular weight of 342.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 10154439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).