N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C30H30ClN5O2S — CID 133243155

About N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 133243155) has the molecular formula C30H30ClN5O2S and a molecular weight of 560.12 g/mol. Its IUPAC name is N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 133243155
• Molecular Formula: C30H30ClN5O2S
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.18
• IUPAC Name: N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(Cl)c3C)c2C)cc1
• InChI: InChI=1S/C30H30ClN5O2S/c1-18-16-23(20(3)35(18)26-10-7-8-24(31)19(26)2)29-28(25-9-5-6-15-32-25)34-30(39)36(29)22-13-11-21(12-14-22)33-27(37)17-38-4/h5-16,28-29H,17H2,1-4H3,(H,33,37)(H,34,39)
• InChIKey: PKUBOZAKXDHEIR-UHFFFAOYSA-N
• XLogP: 6.21
• 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	560.12
LogP ≤ 5	6.21
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-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 133243155) is N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(Cl)c3C)c2C)cc1.

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

The InChIKey is PKUBOZAKXDHEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O2S/c1-18-16-23(20(3)35(18)26-10-7-8-24(31)19(26)2)29-28(25-9-5-6-15-32-25)34-30(39)36(29)22-13-11-21(12-14-22)33-27(37)17-38-4/h5-16,28-29H,17H2,1-4H3,(H,33,37)(H,34,39).

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

N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 560.12 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 133243155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).