3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

C27H19ClF2N2O2S2 — CID 118392786

About 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione

3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118392786) has the molecular formula C27H19ClF2N2O2S2 and a molecular weight of 541.04 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
• PubChem CID: 118392786
• Molecular Formula: C27H19ClF2N2O2S2
• Molecular Weight: 541.04 g/mol
• Exact Mass: 540.05
• IUPAC Name: 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
• SMILES: O=C1CC(c2ccsc2)(c2cccc(Cc3ccc(F)c(F)c3)n2)NC(=O)C1Sc1ccccc1Cl
• InChI: InChI=1S/C27H19ClF2N2O2S2/c28-19-5-1-2-6-23(19)36-25-22(33)14-27(32-26(25)34,17-10-11-35-15-17)24-7-3-4-18(31-24)12-16-8-9-20(29)21(30)13-16/h1-11,13,15,25H,12,14H2,(H,32,34)
• InChIKey: XRMKNGVGFNBKRG-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.04
LogP ≤ 5	6.16
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 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?

The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118392786) is 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.

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

The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is O=C1CC(c2ccsc2)(c2cccc(Cc3ccc(F)c(F)c3)n2)NC(=O)C1Sc1ccccc1Cl.

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

The InChIKey is XRMKNGVGFNBKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N2O2S2/c28-19-5-1-2-6-23(19)36-25-22(33)14-27(32-26(25)34,17-10-11-35-15-17)24-7-3-4-18(31-24)12-16-8-9-20(29)21(30)13-16/h1-11,13,15,25H,12,14H2,(H,32,34).

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

3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 541.04 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)sulfanyl-6-[6-[(3,4-difluorophenyl)methyl]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118392786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).