6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

C27H21FN2O2S2 — CID 118393129

About 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione

6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118393129) has the molecular formula C27H21FN2O2S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
• PubChem CID: 118393129
• Molecular Formula: C27H21FN2O2S2
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.10
• IUPAC Name: 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione
• SMILES: Cc1ccccc1SC1C(=O)CC(c2ccsc2)(c2cccc(-c3ccc(F)cc3)n2)NC1=O
• InChI: InChI=1S/C27H21FN2O2S2/c1-17-5-2-3-7-23(17)34-25-22(31)15-27(30-26(25)32,19-13-14-33-16-19)24-8-4-6-21(29-24)18-9-11-20(28)12-10-18/h2-14,16,25H,15H2,1H3,(H,30,32)
• InChIKey: UFCZQXTWLHPWAP-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?

The IUPAC name of 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione (CID 118393129) is 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione.

What is the SMILES notation for 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?

The canonical SMILES for 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is Cc1ccccc1SC1C(=O)CC(c2ccsc2)(c2cccc(-c3ccc(F)cc3)n2)NC1=O.

What is the InChIKey of 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?

The InChIKey is UFCZQXTWLHPWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2S2/c1-17-5-2-3-7-23(17)34-25-22(31)15-27(30-26(25)32,19-13-14-33-16-19)24-8-4-6-21(29-24)18-9-11-20(28)12-10-18/h2-14,16,25H,15H2,1H3,(H,30,32).

What are the key properties of 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione?

6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 488.61 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(4-fluorophenyl)-2-pyridinyl]-3-(2-methylphenyl)sulfanyl-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118393129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).