methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C32H33N5O4S — CID 133243053

About methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133243053) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 133243053
• Molecular Formula: C32H33N5O4S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.23
• IUPAC Name: methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3C(=O)OC)c2C)cc1OC
• InChI: InChI=1S/C32H33N5O4S/c1-6-28(38)34-24-15-14-21(18-27(24)40-4)37-30(29(35-32(37)42)25-12-9-10-16-33-25)23-17-19(2)36(20(23)3)26-13-8-7-11-22(26)31(39)41-5/h7-18,29-30H,6H2,1-5H3,(H,34,38)(H,35,42)
• InChIKey: RUIXDKQDXXVKOL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.81
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133243053) is methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3C(=O)OC)c2C)cc1OC.

What is the InChIKey of methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is RUIXDKQDXXVKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-6-28(38)34-24-15-14-21(18-27(24)40-4)37-30(29(35-32(37)42)25-12-9-10-16-33-25)23-17-19(2)36(20(23)3)26-13-8-7-11-22(26)31(39)41-5/h7-18,29-30H,6H2,1-5H3,(H,34,38)(H,35,42).

What are the key properties of methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 583.71 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-[3-methoxy-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133243053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).