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

C13H13ClN2O3S — CID 106040636

IUPAC8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESO=C1NC(=O)C2(CCC2)C(=O)N1CCc1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O3S/c14-9-3-2-8(20-9)4-7-16-11(18)13(5-1-6-13)10(17)15-12(16)19/h2-3H,1,4-7H2,(H,15,17,19)
InChIKeyPMHXMZASRGCHPY-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.19
Rot. Bonds3

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

8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione (PubChem CID 106040636) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione.

Molecular Properties

Compound Name8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
PubChem CID106040636
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESO=C1NC(=O)C2(CCC2)C(=O)N1CCc1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O3S/c14-9-3-2-8(20-9)4-7-16-11(18)13(5-1-6-13)10(17)15-12(16)19/h2-3H,1,4-7H2,(H,15,17,19)
InChIKeyPMHXMZASRGCHPY-UHFFFAOYSA-N
XLogP2.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.19
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-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The IUPAC name of 8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione (CID 106040636) is 8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione.
What is the SMILES notation for 8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The canonical SMILES for 8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione is O=C1NC(=O)C2(CCC2)C(=O)N1CCc1ccc(Cl)s1.
What is the InChIKey of 8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The InChIKey is PMHXMZASRGCHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-9-3-2-8(20-9)4-7-16-11(18)13(5-1-6-13)10(17)15-12(16)19/h2-3H,1,4-7H2,(H,15,17,19).
What are the key properties of 8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
8-[2-(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 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(5-chlorothiophen-2-yl)ethyl]-6,8-diazaspiro[3.5]nonane-5,7,9-trione is sourced from PubChem (CID 106040636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).