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

C32H35N5OS — CID 133209326

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

3-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 133209326) has the molecular formula C32H35N5OS and a molecular weight of 537.73 g/mol. Its IUPAC name is 3-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• PubChem CID: 133209326
• Molecular Formula: C32H35N5OS
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.26
• IUPAC Name: 3-[5-[1-(2,3-dimethylphenyl)-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(C)c3C)c2C)c1
• InChI: InChI=1S/C32H35N5OS/c1-20-10-8-12-25(18-20)34-29(38)15-17-36-31(30(35-32(36)39)27-13-6-7-16-33-27)26-19-22(3)37(24(26)5)28-14-9-11-21(2)23(28)4/h6-14,16,18-19,30-31H,15,17H2,1-5H3,(H,34,38)(H,35,39)
• InChIKey: CNHCNLCOFKQZNH-UHFFFAOYSA-N
• XLogP: 6.42
• 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	537.73
LogP ≤ 5	6.42
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-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The IUPAC name of 3-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 133209326) is 3-[5-[1-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The canonical SMILES for 3-[5-[1-(2,3-dimethylphenyl)-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(C)c3C)c2C)c1.

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

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

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

3-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 537.73 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 133209326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).