[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate

C14H18N2O4S — CID 159413263

IUPAC[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate
SMILESCCCCC(=O)OSC1C=CC=CN1N1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O4S/c1-2-3-7-14(19)20-21-13-6-4-5-10-15(13)16-11(17)8-9-12(16)18/h4-6,10,13H,2-3,7-9H2,1H3
InChIKeyLOVOQGLFKJVPOQ-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.14
Rot. Bonds6

About [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate

[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate (PubChem CID 159413263) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate.

Molecular Properties

Compound Name[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate
PubChem CID159413263
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate
SMILESCCCCC(=O)OSC1C=CC=CN1N1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O4S/c1-2-3-7-14(19)20-21-13-6-4-5-10-15(13)16-11(17)8-9-12(16)18/h4-6,10,13H,2-3,7-9H2,1H3
InChIKeyLOVOQGLFKJVPOQ-UHFFFAOYSA-N
XLogP2.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate
CID 87689094
7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid
CID 88596464
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
(2,5-dioxopyrrolidin-1-yl)oxycarbonyl heptadecanoate
CID 87411738
tributyl-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]phosphanium
CID 102579235
(1-hydroxy-2,5-dioxo-4-pentanoyloxypyrrolidin-3-yl) pentanoate
CID 22178419
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] heptanoate
CID 3742273
(2,5-dioxopyrrolidin-1-yl) undecanoate;pyrrole-2,5-dione
CID 174768072
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] octanoate
CID 3732888
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
(3-oxo-2-pentylcyclopentyl) pentanoate
CID 91315520

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate?
The IUPAC name of [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate (CID 159413263) is [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate.
What is the SMILES notation for [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate?
The canonical SMILES for [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate is CCCCC(=O)OSC1C=CC=CN1N1C(=O)CCC1=O.
What is the InChIKey of [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate?
The InChIKey is LOVOQGLFKJVPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-2-3-7-14(19)20-21-13-6-4-5-10-15(13)16-11(17)8-9-12(16)18/h4-6,10,13H,2-3,7-9H2,1H3.
What are the key properties of [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate?
[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate has a molecular weight of 310.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate is sourced from PubChem (CID 159413263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).