(2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate

C12H12N2O4S — CID 3019182

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate
SMILESO=C(CCSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O4S/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2
InChIKeyQMXCRMQIVATQMR-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.17
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate

(2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate (PubChem CID 3019182) has the molecular formula C12H12N2O4S and a molecular weight of 280.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate
PubChem CID3019182
Molecular FormulaC12H12N2O4S
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate
SMILESO=C(CCSc1ccccn1)ON1C(=O)CCC1=O
InChIInChI=1S/C12H12N2O4S/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2
InChIKeyQMXCRMQIVATQMR-UHFFFAOYSA-N
XLogP1.17
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.17
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) 3-pyridin-2-ylsulfanylpropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate (CID 3019182) is (2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate is O=C(CCSc1ccccn1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate?
The InChIKey is QMXCRMQIVATQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate?
(2,5-dioxopyrrolidin-1-yl) 3-pyridin-2-ylsulfanylpropanoate has a molecular weight of 280.30 g/mol, XLogP of 1.17, 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) 3-pyridin-2-ylsulfanylpropanoate is sourced from PubChem (CID 3019182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).