3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C32H35N5OS — CID 133208528

About 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 133208528) has the molecular formula C32H35N5OS and a molecular weight of 537.73 g/mol. Its IUPAC name is 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 133208528
• Molecular Formula: C32H35N5OS
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.26
• IUPAC Name: 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C32H35N5OS/c1-5-24-13-11-12-21(2)30(24)37-22(3)20-26(23(37)4)31-29(27-16-9-10-18-33-27)35-32(39)36(31)19-17-28(38)34-25-14-7-6-8-15-25/h6-16,18,20,29,31H,5,17,19H2,1-4H3,(H,34,38)(H,35,39)
• InChIKey: RHHUIHVAHPADTD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
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 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 133208528) is 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

What is the SMILES notation for 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The canonical SMILES for 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1C.

What is the InChIKey of 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The InChIKey is RHHUIHVAHPADTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5OS/c1-5-24-13-11-12-21(2)30(24)37-22(3)20-26(23(37)4)31-29(27-16-9-10-18-33-27)35-32(39)36(31)19-17-28(38)34-25-14-7-6-8-15-25/h6-16,18,20,29,31H,5,17,19H2,1-4H3,(H,34,38)(H,35,39).

What are the key properties of 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 537.73 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 133208528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).