3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C23H29N3O3S — CID 8522020

About 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 8522020) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
• PubChem CID: 8522020
• Molecular Formula: C23H29N3O3S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.19
• IUPAC Name: 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
• SMILES: Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1CCc1cccs1
• InChI: InChI=1S/C23H29N3O3S/c1-16-14-19(17(2)25(16)12-9-18-8-7-13-30-18)20(27)15-26-21(28)23(24-22(26)29)10-5-3-4-6-11-23/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H,24,29)
• InChIKey: LXUZYMBGSYSAAH-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?

The IUPAC name of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 8522020) is 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

What is the SMILES notation for 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?

The canonical SMILES for 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C)n1CCc1cccs1.

What is the InChIKey of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?

The InChIKey is LXUZYMBGSYSAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-16-14-19(17(2)25(16)12-9-18-8-7-13-30-18)20(27)15-26-21(28)23(24-22(26)29)10-5-3-4-6-11-23/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H,24,29).

What are the key properties of 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?

3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 427.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 8522020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).