8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione

C13H13ClN2O3S — CID 115947171

IUPAC8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCC(c1ccc(Cl)s1)N1C(=O)NC(=O)C2(CCC2)C1=O
InChIInChI=1S/C13H13ClN2O3S/c1-7(8-3-4-9(14)20-8)16-11(18)13(5-2-6-13)10(17)15-12(16)19/h3-4,7H,2,5-6H2,1H3,(H,15,17,19)
InChIKeyNZAFEYZDFZXJJW-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.71
Rot. Bonds2

About 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione

8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione (PubChem CID 115947171) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione.

Molecular Properties

Compound Name8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
PubChem CID115947171
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCC(c1ccc(Cl)s1)N1C(=O)NC(=O)C2(CCC2)C1=O
InChIInChI=1S/C13H13ClN2O3S/c1-7(8-3-4-9(14)20-8)16-11(18)13(5-2-6-13)10(17)15-12(16)19/h3-4,7H,2,5-6H2,1H3,(H,15,17,19)
InChIKeyNZAFEYZDFZXJJW-UHFFFAOYSA-N
XLogP2.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The IUPAC name of 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione (CID 115947171) is 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione.
What is the SMILES notation for 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The canonical SMILES for 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione is CC(c1ccc(Cl)s1)N1C(=O)NC(=O)C2(CCC2)C1=O.
What is the InChIKey of 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The InChIKey is NZAFEYZDFZXJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-7(8-3-4-9(14)20-8)16-11(18)13(5-2-6-13)10(17)15-12(16)19/h3-4,7H,2,5-6H2,1H3,(H,15,17,19).
What are the key properties of 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione has a molecular weight of 312.78 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione is sourced from PubChem (CID 115947171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).