N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C32H26N2O7S — CID 4160860

About N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 4160860) has the molecular formula C32H26N2O7S and a molecular weight of 582.63 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 4160860
• Molecular Formula: C32H26N2O7S
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.15
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: O=C(Nc1cccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)c1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C32H26N2O7S/c35-17-19-7-9-20(10-8-19)27-16-24(18-42-28-6-1-2-13-33-28)39-32(40-27)22-4-3-5-23(14-22)34-29(36)21-11-12-25-26(15-21)31(38)41-30(25)37/h1-15,24,27,32,35H,16-18H2,(H,34,36)
• InChIKey: KNKRRSKRSQLUDN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 4160860) is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1cccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)c1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is KNKRRSKRSQLUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O7S/c35-17-19-7-9-20(10-8-19)27-16-24(18-42-28-6-1-2-13-33-28)39-32(40-27)22-4-3-5-23(14-22)34-29(36)21-11-12-25-26(15-21)31(38)41-30(25)37/h1-15,24,27,32,35H,16-18H2,(H,34,36).

What are the key properties of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 582.63 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 4160860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).