3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C23H24ClFN2O2S — CID 76585397

About 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 76585397) has the molecular formula C23H24ClFN2O2S and a molecular weight of 446.98 g/mol. Its IUPAC name is 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• PubChem CID: 76585397
• Molecular Formula: C23H24ClFN2O2S
• Molecular Weight: 446.98 g/mol
• Exact Mass: 446.12
• IUPAC Name: 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• SMILES: Cc1cc(C=CC(=O)NCCCN2CCCC2=O)c(Cl)cc1Sc1ccc(F)cc1
• InChI: InChI=1S/C23H24ClFN2O2S/c1-16-14-17(20(24)15-21(16)30-19-8-6-18(25)7-9-19)5-10-22(28)26-11-3-13-27-12-2-4-23(27)29/h5-10,14-15H,2-4,11-13H2,1H3,(H,26,28)
• InChIKey: WCJPNDSPVMOCBM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.98
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The IUPAC name of 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 76585397) is 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

What is the SMILES notation for 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The canonical SMILES for 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is Cc1cc(C=CC(=O)NCCCN2CCCC2=O)c(Cl)cc1Sc1ccc(F)cc1.

What is the InChIKey of 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The InChIKey is WCJPNDSPVMOCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2S/c1-16-14-17(20(24)15-21(16)30-19-8-6-18(25)7-9-19)5-10-22(28)26-11-3-13-27-12-2-4-23(27)29/h5-10,14-15H,2-4,11-13H2,1H3,(H,26,28).

What are the key properties of 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 446.98 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(4-fluorophenyl)sulfanyl-5-methylphenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 76585397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).