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

C31H32ClN5OS — CID 133209332

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

3-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 133209332) has the molecular formula C31H32ClN5OS and a molecular weight of 558.15 g/mol. Its IUPAC name is 3-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• PubChem CID: 133209332
• Molecular Formula: C31H32ClN5OS
• Molecular Weight: 558.15 g/mol
• Exact Mass: 557.20
• IUPAC Name: 3-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• SMILES: Cc1cccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(Cl)c3C)c2C)c1
• InChI: InChI=1S/C31H32ClN5OS/c1-19-9-7-10-23(17-19)34-28(38)14-16-36-30(29(35-31(36)39)26-12-5-6-15-33-26)24-18-20(2)37(22(24)4)27-13-8-11-25(32)21(27)3/h5-13,15,17-18,29-30H,14,16H2,1-4H3,(H,34,38)(H,35,39)
• InChIKey: IYNONTTYZTUGPU-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': '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-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The IUPAC name of 3-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 133209332) is 3-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(Cl)c3C)c2C)c1.

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

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

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

3-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-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-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 133209332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).