5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H34N6O4S — CID 133223121

About 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223121) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223121
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.24
• IUPAC Name: 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1C
• InChI: InChI=1S/C28H34N6O4S/c1-19-17-22(20(2)33(19)24-9-8-21(34(35)36)18-25(24)37-3)27-26(23-7-4-5-10-29-23)30-28(39)32(27)12-6-11-31-13-15-38-16-14-31/h4-5,7-10,17-18,26-27H,6,11-16H2,1-3H3,(H,30,39)
• InChIKey: OSJWVBJBHQYRRV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 97.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133223121) is 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1C.

What is the InChIKey of 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is OSJWVBJBHQYRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-19-17-22(20(2)33(19)24-9-8-21(34(35)36)18-25(24)37-3)27-26(23-7-4-5-10-29-23)30-28(39)32(27)12-6-11-31-13-15-38-16-14-31/h4-5,7-10,17-18,26-27H,6,11-16H2,1-3H3,(H,30,39).

What are the key properties of 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 550.69 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).