2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

C31H26N2O5S — CID 4285818

About 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 4285818) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 4285818
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1cccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H26N2O5S/c34-18-20-11-13-21(14-12-20)27-17-24(19-39-28-10-3-4-15-32-28)37-31(38-27)22-6-5-7-23(16-22)33-29(35)25-8-1-2-9-26(25)30(33)36/h1-16,24,27,31,34H,17-19H2
• InChIKey: WRKNKTOQPHLVGN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 4285818) is 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The InChIKey is WRKNKTOQPHLVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S/c34-18-20-11-13-21(14-12-20)27-17-24(19-39-28-10-3-4-15-32-28)37-31(38-27)22-6-5-7-23(16-22)33-29(35)25-8-1-2-9-26(25)30(33)36/h1-16,24,27,31,34H,17-19H2.

What are the key properties of 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 538.63 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 4285818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).