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

C31H31Cl2N5OS — CID 100675423

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

3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (PubChem CID 100675423) has the molecular formula C31H31Cl2N5OS and a molecular weight of 592.60 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• PubChem CID: 100675423
• Molecular Formula: C31H31Cl2N5OS
• Molecular Weight: 592.60 g/mol
• Exact Mass: 591.16
• IUPAC Name: 3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccc(Cl)c2Cl)c1C
• InChI: InChI=1S/C31H31Cl2N5OS/c1-4-21-10-5-6-12-24(21)35-27(39)15-17-37-30(29(36-31(37)40)25-13-7-8-16-34-25)22-18-19(2)38(20(22)3)26-14-9-11-23(32)28(26)33/h5-14,16,18,29-30H,4,15,17H2,1-3H3,(H,35,39)(H,36,40)/t29-,30-/m1/s1
• InChIKey: MWDXYGIAPSAXRK-LOYHVIPDSA-N
• XLogP: 7.36
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	7.36
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,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (CID 100675423) is 3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2cccc(Cl)c2Cl)c1C.

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

The InChIKey is MWDXYGIAPSAXRK-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H31Cl2N5OS/c1-4-21-10-5-6-12-24(21)35-27(39)15-17-37-30(29(36-31(37)40)25-13-7-8-16-34-25)22-18-19(2)38(20(22)3)26-14-9-11-23(32)28(26)33/h5-14,16,18,29-30H,4,15,17H2,1-3H3,(H,35,39)(H,36,40)/t29-,30-/m1/s1.

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

3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide has a molecular weight of 592.60 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is sourced from PubChem (CID 100675423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).