N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

C31H34ClN5O2S — CID 133243436

About N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (PubChem CID 133243436) has the molecular formula C31H34ClN5O2S and a molecular weight of 576.17 g/mol. Its IUPAC name is N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• PubChem CID: 133243436
• Molecular Formula: C31H34ClN5O2S
• Molecular Weight: 576.17 g/mol
• Exact Mass: 575.21
• IUPAC Name: N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)cc1C
• InChI: InChI=1S/C31H34ClN5O2S/c1-18-13-20(10-11-24(18)34-27(38)17-39-6)37-29(28(35-30(37)40)25-9-7-8-12-33-25)22-14-21-19(2)16-31(3,4)36(5)26(21)15-23(22)32/h7-16,28-29H,17H2,1-6H3,(H,34,38)(H,35,40)
• InChIKey: AMJMACNWUTTWHY-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.17
LogP ≤ 5	6.44
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-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (CID 133243436) is N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)cc1C.

What is the InChIKey of N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The InChIKey is AMJMACNWUTTWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O2S/c1-18-13-20(10-11-24(18)34-27(38)17-39-6)37-29(28(35-30(37)40)25-9-7-8-12-33-25)22-14-21-19(2)16-31(3,4)36(5)26(21)15-23(22)32/h7-16,28-29H,17H2,1-6H3,(H,34,38)(H,35,40).

What are the key properties of N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide has a molecular weight of 576.17 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is sourced from PubChem (CID 133243436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).