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

C31H32N6O4S — CID 100711085

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

3-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 100711085) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• PubChem CID: 100711085
• Molecular Formula: C31H32N6O4S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.22
• IUPAC Name: 3-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
• SMILES: COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c1C
• InChI: InChI=1S/C31H32N6O4S/c1-19-8-7-9-22(16-19)33-28(38)13-15-35-30(29(34-31(35)42)25-10-5-6-14-32-25)24-17-20(2)36(21(24)3)26-12-11-23(37(39)40)18-27(26)41-4/h5-12,14,16-18,29-30H,13,15H2,1-4H3,(H,33,38)(H,34,42)/t29-,30-/m0/s1
• InChIKey: VEBFDUMJBWBPFI-KYJUHHDHSA-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-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide (CID 100711085) is 3-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c1C.

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

The InChIKey is VEBFDUMJBWBPFI-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-19-8-7-9-22(16-19)33-28(38)13-15-35-30(29(34-31(35)42)25-10-5-6-14-32-25)24-17-20(2)36(21(24)3)26-12-11-23(37(39)40)18-27(26)41-4/h5-12,14,16-18,29-30H,13,15H2,1-4H3,(H,33,38)(H,34,42)/t29-,30-/m0/s1.

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

3-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-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-[(4R,5S)-5-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 100711085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).