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

C30H30N6O4S — CID 133208523

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

3-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 133208523) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is 3-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 133208523
• Molecular Formula: C30H30N6O4S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.20
• IUPAC Name: 3-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: COc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)c2C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H30N6O4S/c1-19-17-23(20(2)35(19)25-13-12-22(40-3)18-26(25)36(38)39)29-28(24-11-7-8-15-31-24)33-30(41)34(29)16-14-27(37)32-21-9-5-4-6-10-21/h4-13,15,17-18,28-29H,14,16H2,1-3H3,(H,32,37)(H,33,41)
• InChIKey: HYPIJORWLWIRIR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	5.41
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-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 133208523) is 3-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

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

The canonical SMILES for 3-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is COc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCC(=O)Nc3ccccc3)c2C)c([N+](=O)[O-])c1.

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

The InChIKey is HYPIJORWLWIRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-19-17-23(20(2)35(19)25-13-12-22(40-3)18-26(25)36(38)39)29-28(24-11-7-8-15-31-24)33-30(41)34(29)16-14-27(37)32-21-9-5-4-6-10-21/h4-13,15,17-18,28-29H,14,16H2,1-3H3,(H,32,37)(H,33,41).

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

3-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 570.68 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 133208523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).