N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C29H28ClN5O2S — CID 100568572

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

N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100568572) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100568572
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1
• InChI: InChI=1S/C29H28ClN5O2S/c1-18-15-24(19(2)34(18)23-8-6-7-20(30)16-23)28-27(25-9-4-5-14-31-25)33-29(38)35(28)22-12-10-21(11-13-22)32-26(36)17-37-3/h4-16,27-28H,17H2,1-3H3,(H,32,36)(H,33,38)/t27-,28-/m1/s1
• InChIKey: SEFMZYQTGMICNQ-VSGBNLITSA-N
• XLogP: 5.90
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	5.90
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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100568572) is N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1.

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

The InChIKey is SEFMZYQTGMICNQ-VSGBNLITSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-18-15-24(19(2)34(18)23-8-6-7-20(30)16-23)28-27(25-9-4-5-14-31-25)33-29(38)35(28)22-12-10-21(11-13-22)32-26(36)17-37-3/h4-16,27-28H,17H2,1-3H3,(H,32,36)(H,33,38)/t27-,28-/m1/s1.

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

N-[4-[(4S,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 546.10 g/mol, XLogP of 5.90, 7 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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100568572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).