N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

C30H31N5O4S — CID 133243669

About N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (PubChem CID 133243669) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• PubChem CID: 133243669
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(O)cc3)c2C)ccc1OC
• InChI: InChI=1S/C30H31N5O4S/c1-18-15-23(19(2)34(18)20-8-11-22(36)12-9-20)29-28(24-7-5-6-14-31-24)33-30(40)35(29)21-10-13-26(39-4)25(16-21)32-27(37)17-38-3/h5-16,28-29,36H,17H2,1-4H3,(H,32,37)(H,33,40)
• InChIKey: OPYPGCWOGBLULA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 100.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The IUPAC name of N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (CID 133243669) is N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(O)cc3)c2C)ccc1OC.

What is the InChIKey of N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The InChIKey is OPYPGCWOGBLULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-18-15-23(19(2)34(18)20-8-11-22(36)12-9-20)29-28(24-7-5-6-14-31-24)33-30(40)35(29)21-10-13-26(39-4)25(16-21)32-27(37)17-38-3/h5-16,28-29,36H,17H2,1-4H3,(H,32,37)(H,33,40).

What are the key properties of N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide has a molecular weight of 557.68 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is sourced from PubChem (CID 133243669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).