4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione

C13H16N2O5S — CID 115948559

IUPAC4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCC2)C(=O)N1C1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c16-10-13(5-2-1-3-6-13)11(17)15(12(18)14-10)9-4-7-21(19,20)8-9/h4,7,9H,1-3,5-6,8H2,(H,14,16,18)
InChIKeyFFBREVTZLOUSGO-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.33
Rot. Bonds1

About 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione

4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione (PubChem CID 115948559) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione.

Molecular Properties

Compound Name4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione
PubChem CID115948559
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(CCCCC2)C(=O)N1C1C=CS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c16-10-13(5-2-1-3-6-13)11(17)15(12(18)14-10)9-4-7-21(19,20)8-9/h4,7,9H,1-3,5-6,8H2,(H,14,16,18)
InChIKeyFFBREVTZLOUSGO-UHFFFAOYSA-N
XLogP0.33
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The IUPAC name of 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione (CID 115948559) is 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione.
What is the SMILES notation for 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The canonical SMILES for 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione is O=C1NC(=O)C2(CCCCC2)C(=O)N1C1C=CS(=O)(=O)C1.
What is the InChIKey of 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The InChIKey is FFBREVTZLOUSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-10-13(5-2-1-3-6-13)11(17)15(12(18)14-10)9-4-7-21(19,20)8-9/h4,7,9H,1-3,5-6,8H2,(H,14,16,18).
What are the key properties of 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione has a molecular weight of 312.35 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,4-diazaspiro[5.5]undecane-1,3,5-trione is sourced from PubChem (CID 115948559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).