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

C31H33N5O2S — CID 133243836

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

N-[5-[5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 133243836) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[5-[5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• PubChem CID: 133243836
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-[5-[5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• SMILES: CCc1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1C
• InChI: InChI=1S/C31H33N5O2S/c1-6-22-11-7-8-13-27(22)35-19(2)17-24(20(35)3)30-29(25-12-9-10-16-32-25)34-31(39)36(30)23-14-15-28(38-5)26(18-23)33-21(4)37/h7-18,29-30H,6H2,1-5H3,(H,33,37)(H,34,39)
• InChIKey: YFFMXYWDOGDUJG-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 133243836) is N-[5-[5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

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

The canonical SMILES for N-[5-[5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is CCc1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1C.

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

The InChIKey is YFFMXYWDOGDUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-6-22-11-7-8-13-27(22)35-19(2)17-24(20(35)3)30-29(25-12-9-10-16-32-25)34-31(39)36(30)23-14-15-28(38-5)26(18-23)33-21(4)37/h7-18,29-30H,6H2,1-5H3,(H,33,37)(H,34,39).

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

N-[5-[5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 539.71 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 133243836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).