3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

C27H24FN3O2S — CID 2243000

About 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 2243000) has the molecular formula C27H24FN3O2S and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 2243000
• Molecular Formula: C27H24FN3O2S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.16
• IUPAC Name: 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
• SMILES: CC1(C)CC(=O)c2c(nc(SCCC(=O)Nc3ccc(F)cc3)c(C#N)c2-c2ccccc2)C1
• InChI: InChI=1S/C27H24FN3O2S/c1-27(2)14-21-25(22(32)15-27)24(17-6-4-3-5-7-17)20(16-29)26(31-21)34-13-12-23(33)30-19-10-8-18(28)9-11-19/h3-11H,12-15H2,1-2H3,(H,30,33)
• InChIKey: QIIYDPUGGBOCSI-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (CID 2243000) is 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

What is the SMILES notation for 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

The canonical SMILES for 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is CC1(C)CC(=O)c2c(nc(SCCC(=O)Nc3ccc(F)cc3)c(C#N)c2-c2ccccc2)C1.

What is the InChIKey of 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

The InChIKey is QIIYDPUGGBOCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2S/c1-27(2)14-21-25(22(32)15-27)24(17-6-4-3-5-7-17)20(16-29)26(31-21)34-13-12-23(33)30-19-10-8-18(28)9-11-19/h3-11H,12-15H2,1-2H3,(H,30,33).

What are the key properties of 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 473.57 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 2243000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).