3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

C16H19ClN2O3S — CID 2647594

IUPAC3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCCCC2)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C16H19ClN2O3S/c17-13-7-6-12(23-13)11(20)10-19-14(21)16(18-15(19)22)8-4-2-1-3-5-9-16/h6-7H,1-5,8-10H2,(H,18,22)
InChIKeyISNQFOKUGJSXFA-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.62
Rot. Bonds3

About 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione

3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (PubChem CID 2647594) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.

Molecular Properties

Compound Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
PubChem CID2647594
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCCCC2)C1=O)c1ccc(Cl)s1
InChIInChI=1S/C16H19ClN2O3S/c17-13-7-6-12(23-13)11(20)10-19-14(21)16(18-15(19)22)8-4-2-1-3-5-9-16/h6-7H,1-5,8-10H2,(H,18,22)
InChIKeyISNQFOKUGJSXFA-UHFFFAOYSA-N
XLogP3.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The IUPAC name of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione (CID 2647594) is 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione.
What is the SMILES notation for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The canonical SMILES for 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione is O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)c1ccc(Cl)s1.
What is the InChIKey of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
The InChIKey is ISNQFOKUGJSXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c17-13-7-6-12(23-13)11(20)10-19-14(21)16(18-15(19)22)8-4-2-1-3-5-9-16/h6-7H,1-5,8-10H2,(H,18,22).
What are the key properties of 3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione?
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione has a molecular weight of 354.86 g/mol, XLogP of 3.62, 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[4.7]dodecane-2,4-dione is sourced from PubChem (CID 2647594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).