3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C13H13ClN2O3S — CID 7611368

IUPAC3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O3S/c14-10-4-3-9(20-10)8(17)7-16-11(18)13(15-12(16)19)5-1-2-6-13/h3-4H,1-2,5-7H2,(H,15,19)
InChIKeyPEZSXOOJNAPBQB-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.45
Rot. Bonds3

About 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 7611368) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID7611368
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C13H13ClN2O3S/c14-10-4-3-9(20-10)8(17)7-16-11(18)13(15-12(16)19)5-1-2-6-13/h3-4H,1-2,5-7H2,(H,15,19)
InChIKeyPEZSXOOJNAPBQB-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2416925
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CID 18074868
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CID 3276974
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CID 299780
CID 299780
CID 2647579
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CID 2710885
CID 2710885
CID 3689296
CID 3689296
CID 4028749
CID 4028749
CID 136512911
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CID 64265887
CID 64265887
CID 2647594
CID 2647594

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 7611368) is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C(CN1C(=O)NC2(CCCC2)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is PEZSXOOJNAPBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-10-4-3-9(20-10)8(17)7-16-11(18)13(15-12(16)19)5-1-2-6-13/h3-4H,1-2,5-7H2,(H,15,19).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 312.78 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 7611368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).