N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide

C31H33N5O2S — CID 133157411

About N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide

N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (PubChem CID 133157411) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide
• PubChem CID: 133157411
• Molecular Formula: C31H33N5O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.24
• IUPAC Name: N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide
• SMILES: CCOc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)cc1
• InChI: InChI=1S/C31H33N5O2S/c1-5-38-24-14-11-22(12-15-24)35-18-8-10-27(35)29-28(26-9-6-7-17-32-26)34-31(39)36(29)23-13-16-25(21(4)19-23)33-30(37)20(2)3/h6-20,28-29H,5H2,1-4H3,(H,33,37)(H,34,39)
• InChIKey: KPMSOOUZJNTBKF-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide?

The IUPAC name of N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (CID 133157411) is N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide.

What is the SMILES notation for N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide?

The canonical SMILES for N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide is CCOc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)cc1.

What is the InChIKey of N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide?

The InChIKey is KPMSOOUZJNTBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-5-38-24-14-11-22(12-15-24)35-18-8-10-27(35)29-28(26-9-6-7-17-32-26)34-31(39)36(29)23-13-16-25(21(4)19-23)33-30(37)20(2)3/h6-20,28-29H,5H2,1-4H3,(H,33,37)(H,34,39).

What are the key properties of N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide?

N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide has a molecular weight of 539.71 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 133157411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).