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

C35H32ClN5O2S — CID 100537667

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

N-[4-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100537667) has the molecular formula C35H32ClN5O2S and a molecular weight of 622.19 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100537667
• Molecular Formula: C35H32ClN5O2S
• Molecular Weight: 622.19 g/mol
• Exact Mass: 621.20
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: Cc1c(Cl)cccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c1C
• InChI: InChI=1S/C35H32ClN5O2S/c1-22-20-28(24(3)40(22)31-14-9-12-29(36)23(31)2)34-33(30-13-7-8-19-37-30)39-35(44)41(34)26-17-15-25(16-18-26)38-32(42)21-43-27-10-5-4-6-11-27/h4-20,33-34H,21H2,1-3H3,(H,38,42)(H,39,44)/t33-,34-/m1/s1
• InChIKey: MCOICUNRFVTIKS-KKLWWLSJSA-N
• XLogP: 7.65
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.19
LogP ≤ 5	7.65
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,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100537667) is N-[4-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is Cc1c(Cl)cccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c1C.

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

The InChIKey is MCOICUNRFVTIKS-KKLWWLSJSA-N. The full InChI is InChI=1S/C35H32ClN5O2S/c1-22-20-28(24(3)40(22)31-14-9-12-29(36)23(31)2)34-33(30-13-7-8-19-37-30)39-35(44)41(34)26-17-15-25(16-18-26)38-32(42)21-43-27-10-5-4-6-11-27/h4-20,33-34H,21H2,1-3H3,(H,38,42)(H,39,44)/t33-,34-/m1/s1.

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

N-[4-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 622.19 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100537667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).