3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C15H17ClN2O3S — CID 2647579

IUPAC3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C15H17ClN2O3S/c16-12-6-5-11(22-12)10(19)9-18-13(20)15(17-14(18)21)7-3-1-2-4-8-15/h5-6H,1-4,7-9H2,(H,17,21)
InChIKeyPGWOXAXRSVFDBF-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.23
Rot. Bonds3

About 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 2647579) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID2647579
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C15H17ClN2O3S/c16-12-6-5-11(22-12)10(19)9-18-13(20)15(17-14(18)21)7-3-1-2-4-8-15/h5-6H,1-4,7-9H2,(H,17,21)
InChIKeyPGWOXAXRSVFDBF-UHFFFAOYSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 2647579) is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C(CN1C(=O)NC2(CCCCCC2)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is PGWOXAXRSVFDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c16-12-6-5-11(22-12)10(19)9-18-13(20)15(17-14(18)21)7-3-1-2-4-8-15/h5-6H,1-4,7-9H2,(H,17,21).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 340.83 g/mol, XLogP of 3.23, 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[4.6]undecane-2,4-dione is sourced from PubChem (CID 2647579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).