3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H32N2O3S — CID 164983732

About 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164983732) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164983732
• Molecular Formula: C28H32N2O3S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.21
• IUPAC Name: 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(SCc4cccc(CCC5CCCCC5)c4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H32N2O3S/c31-26-15-14-24(27(32)29-26)30-17-23-22(28(30)33)10-5-11-25(23)34-18-21-9-4-8-20(16-21)13-12-19-6-2-1-3-7-19/h4-5,8-11,16,19,24H,1-3,6-7,12-15,17-18H2,(H,29,31,32)
• InChIKey: FVXUEEWRIPGJEO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164983732) is 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4cccc(CCC5CCCCC5)c4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FVXUEEWRIPGJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c31-26-15-14-24(27(32)29-26)30-17-23-22(28(30)33)10-5-11-25(23)34-18-21-9-4-8-20(16-21)13-12-19-6-2-1-3-7-19/h4-5,8-11,16,19,24H,1-3,6-7,12-15,17-18H2,(H,29,31,32).

What are the key properties of 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 476.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164983732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).