5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

C30H31FN4O3S — CID 165035716

About 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one (PubChem CID 165035716) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 165035716
• Molecular Formula: C30H31FN4O3S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.21
• IUPAC Name: 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2(CCCCCC(=O)c3ccc(F)cc3SC)CCC(=O)N2)[nH]1
• InChI: InChI=1S/C30H31FN4O3S/c1-38-28-22(16-19-8-5-6-9-23(19)33-28)24-18-32-29(34-24)30(15-13-27(37)35-30)14-7-3-4-10-25(36)21-12-11-20(31)17-26(21)39-2/h5-6,8-9,11-12,16-18H,3-4,7,10,13-15H2,1-2H3,(H,32,34)(H,35,37)
• InChIKey: NIRNZXKQPFTYOY-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one (CID 165035716) is 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one is COc1nc2ccccc2cc1-c1cnc(C2(CCCCCC(=O)c3ccc(F)cc3SC)CCC(=O)N2)[nH]1.

What is the InChIKey of 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one?

The InChIKey is NIRNZXKQPFTYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c1-38-28-22(16-19-8-5-6-9-23(19)33-28)24-18-32-29(34-24)30(15-13-27(37)35-30)14-7-3-4-10-25(36)21-12-11-20(31)17-26(21)39-2/h5-6,8-9,11-12,16-18H,3-4,7,10,13-15H2,1-2H3,(H,32,34)(H,35,37).

What are the key properties of 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one?

5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one has a molecular weight of 546.67 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-fluoro-2-methylsulfanylphenyl)-6-oxohexyl]-5-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 165035716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).