2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C40H32N2O9S — CID 3438523

About 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 3438523) has the molecular formula C40H32N2O9S and a molecular weight of 716.77 g/mol. Its IUPAC name is 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 3438523
• Molecular Formula: C40H32N2O9S
• Molecular Weight: 716.77 g/mol
• Exact Mass: 716.18
• IUPAC Name: 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(NCc1ccc(C2OC(CSc3ncccc3C(=O)O)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C40H32N2O9S/c43-21-24-10-12-26(13-11-24)34-33(25-5-2-1-3-6-25)32(22-52-36-30(37(45)46)7-4-18-41-36)49-40(50-34)27-14-8-23(9-15-27)20-42-35(44)28-16-17-29-31(19-28)39(48)51-38(29)47/h1-19,32-34,40,43H,20-22H2,(H,42,44)(H,45,46)
• InChIKey: SIHVFCKQGYSDLG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 161.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.77
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 3438523) is 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(NCc1ccc(C2OC(CSc3ncccc3C(=O)O)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1)c1ccc2c(c1)C(=O)OC2=O.

What is the InChIKey of 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is SIHVFCKQGYSDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O9S/c43-21-24-10-12-26(13-11-24)34-33(25-5-2-1-3-6-25)32(22-52-36-30(37(45)46)7-4-18-41-36)49-40(50-34)27-14-8-23(9-15-27)20-42-35(44)28-16-17-29-31(19-28)39(48)51-38(29)47/h1-19,32-34,40,43H,20-22H2,(H,42,44)(H,45,46).

What are the key properties of 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 716.77 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 3438523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).