3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C31H33N5OS — CID 100667402

About 3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100667402) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 100667402
• Molecular Formula: C31H33N5OS
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.24
• IUPAC Name: 3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: CCc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)c2C)cc1
• InChI: InChI=1S/C31H33N5OS/c1-4-23-13-15-25(16-14-23)36-21(2)20-26(22(36)3)30-29(27-12-8-9-18-32-27)34-31(38)35(30)19-17-28(37)33-24-10-6-5-7-11-24/h5-16,18,20,29-30H,4,17,19H2,1-3H3,(H,33,37)(H,34,38)/t29-,30+/m1/s1
• InChIKey: HSCOCEOMPDZZCV-IHLOFXLRSA-N
• XLogP: 6.05
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	6.05
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-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100667402) is 3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is CCc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)c2C)cc1.

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

The InChIKey is HSCOCEOMPDZZCV-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-4-23-13-15-25(16-14-23)36-21(2)20-26(22(36)3)30-29(27-12-8-9-18-32-27)34-31(38)35(30)19-17-28(37)33-24-10-6-5-7-11-24/h5-16,18,20,29-30H,4,17,19H2,1-3H3,(H,33,37)(H,34,38)/t29-,30+/m1/s1.

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

3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 523.71 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100667402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).