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

C31H32ClN5O2S — CID 100581735

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

N-[4-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (PubChem CID 100581735) has the molecular formula C31H32ClN5O2S and a molecular weight of 574.15 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• PubChem CID: 100581735
• Molecular Formula: C31H32ClN5O2S
• Molecular Weight: 574.15 g/mol
• Exact Mass: 573.20
• IUPAC Name: N-[4-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(Cl)ccc3C)c2C)cc1C
• InChI: InChI=1S/C31H32ClN5O2S/c1-18-9-10-22(32)16-27(18)36-20(3)15-24(21(36)4)30-29(26-8-6-7-13-33-26)35-31(40)37(30)23-11-12-25(19(2)14-23)34-28(38)17-39-5/h6-16,29-30H,17H2,1-5H3,(H,34,38)(H,35,40)/t29-,30+/m1/s1
• InChIKey: JHZHXKIWYCDEOR-IHLOFXLRSA-N
• XLogP: 6.52
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.15
LogP ≤ 5	6.52
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-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (CID 100581735) is N-[4-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cc(Cl)ccc3C)c2C)cc1C.

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

The InChIKey is JHZHXKIWYCDEOR-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H32ClN5O2S/c1-18-9-10-22(32)16-27(18)36-20(3)15-24(21(36)4)30-29(26-8-6-7-13-33-26)35-31(40)37(30)23-11-12-25(19(2)14-23)34-28(38)17-39-5/h6-16,29-30H,17H2,1-5H3,(H,34,38)(H,35,40)/t29-,30+/m1/s1.

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

N-[4-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide has a molecular weight of 574.15 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100581735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).