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

C30H29Cl2N5O2S — CID 133209493

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

3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 133209493) has the molecular formula C30H29Cl2N5O2S and a molecular weight of 594.57 g/mol. Its IUPAC name is 3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 133209493
• Molecular Formula: C30H29Cl2N5O2S
• Molecular Weight: 594.57 g/mol
• Exact Mass: 593.14
• IUPAC Name: 3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
• SMILES: COc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Cl)cc2Cl)c1C
• InChI: InChI=1S/C30H29Cl2N5O2S/c1-18-16-21(19(2)37(18)25-12-11-20(31)17-22(25)32)29-28(24-9-6-7-14-33-24)35-30(40)36(29)15-13-27(38)34-23-8-4-5-10-26(23)39-3/h4-12,14,16-17,28-29H,13,15H2,1-3H3,(H,34,38)(H,35,40)
• InChIKey: MHWVOCRQWWLYCJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide?

The IUPAC name of 3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide (CID 133209493) is 3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(Cl)cc2Cl)c1C.

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

The InChIKey is MHWVOCRQWWLYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O2S/c1-18-16-21(19(2)37(18)25-12-11-20(31)17-22(25)32)29-28(24-9-6-7-14-33-24)35-30(40)36(29)15-13-27(38)34-23-8-4-5-10-26(23)39-3/h4-12,14,16-17,28-29H,13,15H2,1-3H3,(H,34,38)(H,35,40).

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

3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 594.57 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 133209493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).