5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C32H30N4OS — CID 133156156

About 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156156) has the molecular formula C32H30N4OS and a molecular weight of 518.69 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156156
• Molecular Formula: C32H30N4OS
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.21
• IUPAC Name: 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc4ccccc34)c2C)cc1
• InChI: InChI=1S/C32H30N4OS/c1-4-37-25-17-15-24(16-18-25)36-31(30(34-32(36)38)28-13-7-8-19-33-28)27-20-21(2)35(22(27)3)29-14-9-11-23-10-5-6-12-26(23)29/h5-20,30-31H,4H2,1-3H3,(H,34,38)
• InChIKey: FPQZZDBLBRCOCK-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156156) is 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc4ccccc34)c2C)cc1.

What is the InChIKey of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is FPQZZDBLBRCOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4OS/c1-4-37-25-17-15-24(16-18-25)36-31(30(34-32(36)38)28-13-7-8-19-33-28)27-20-21(2)35(22(27)3)29-14-9-11-23-10-5-6-12-26(23)29/h5-20,30-31H,4H2,1-3H3,(H,34,38).

What are the key properties of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 518.69 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).