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

C31H32N6O4S — CID 100723477

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

3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (PubChem CID 100723477) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• PubChem CID: 100723477
• Molecular Formula: C31H32N6O4S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.22
• IUPAC Name: 3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1C
• InChI: InChI=1S/C31H32N6O4S/c1-19-9-5-6-10-24(19)33-28(38)14-16-35-30(29(34-31(35)42)25-11-7-8-15-32-25)23-17-20(2)36(21(23)3)26-18-22(37(39)40)12-13-27(26)41-4/h5-13,15,17-18,29-30H,14,16H2,1-4H3,(H,33,38)(H,34,42)/t29-,30+/m1/s1
• InChIKey: AEOPTVHFMLZXHT-IHLOFXLRSA-N
• XLogP: 5.72
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (CID 100723477) is 3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1C.

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

The InChIKey is AEOPTVHFMLZXHT-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-19-9-5-6-10-24(19)33-28(38)14-16-35-30(29(34-31(35)42)25-11-7-8-15-32-25)23-17-20(2)36(21(23)3)26-18-22(37(39)40)12-13-27(26)41-4/h5-13,15,17-18,29-30H,14,16H2,1-4H3,(H,33,38)(H,34,42)/t29-,30+/m1/s1.

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

3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 584.70 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 100723477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).