3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide

C33H37N5OS — CID 133218411

About 3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide

3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (PubChem CID 133218411) has the molecular formula C33H37N5OS and a molecular weight of 551.76 g/mol. Its IUPAC name is 3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• PubChem CID: 133218411
• Molecular Formula: C33H37N5OS
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.27
• IUPAC Name: 3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2c(C)cccc2C)c1C
• InChI: InChI=1S/C33H37N5OS/c1-6-25-14-7-8-15-27(25)35-29(39)17-19-37-32(30(36-33(37)40)28-16-9-10-18-34-28)26-20-23(4)38(24(26)5)31-21(2)12-11-13-22(31)3/h7-16,18,20,30,32H,6,17,19H2,1-5H3,(H,35,39)(H,36,40)
• InChIKey: OBHPNCQUCPEZSQ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	6.67
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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The IUPAC name of 3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (CID 133218411) is 3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

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

The canonical SMILES for 3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is CCc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2c(C)cccc2C)c1C.

What is the InChIKey of 3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The InChIKey is OBHPNCQUCPEZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5OS/c1-6-25-14-7-8-15-27(25)35-29(39)17-19-37-32(30(36-33(37)40)28-16-9-10-18-34-28)26-20-23(4)38(24(26)5)31-21(2)12-11-13-22(31)3/h7-16,18,20,30,32H,6,17,19H2,1-5H3,(H,35,39)(H,36,40).

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

3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide has a molecular weight of 551.76 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is sourced from PubChem (CID 133218411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).