3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

C31H32ClN5OS — CID 133209593

About 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (PubChem CID 133209593) has the molecular formula C31H32ClN5OS and a molecular weight of 558.15 g/mol. Its IUPAC name is 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• PubChem CID: 133209593
• Molecular Formula: C31H32ClN5OS
• Molecular Weight: 558.15 g/mol
• Exact Mass: 557.20
• IUPAC Name: 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• SMILES: Cc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C
• InChI: InChI=1S/C31H32ClN5OS/c1-19-10-5-6-13-25(19)34-27(38)15-17-36-30(29(35-31(36)39)26-14-7-8-16-33-26)28-20(2)21(3)37(22(28)4)24-12-9-11-23(32)18-24/h5-14,16,18,29-30H,15,17H2,1-4H3,(H,34,38)(H,35,39)
• InChIKey: JRHKWGNAAXSZRA-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.15
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The IUPAC name of 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (CID 133209593) is 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

What is the SMILES notation for 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The canonical SMILES for 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1c(C)c(C)n(-c2cccc(Cl)c2)c1C.

What is the InChIKey of 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The InChIKey is JRHKWGNAAXSZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5OS/c1-19-10-5-6-13-25(19)34-27(38)15-17-36-30(29(35-31(36)39)26-14-7-8-16-33-26)28-20(2)21(3)37(22(28)4)24-12-9-11-23(32)18-24/h5-14,16,18,29-30H,15,17H2,1-4H3,(H,34,38)(H,35,39).

What are the key properties of 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 558.15 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 133209593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).