2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C39H36N2O6S — CID 4189527

About 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4189527) has the molecular formula C39H36N2O6S and a molecular weight of 660.79 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4189527
• Molecular Formula: C39H36N2O6S
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.23
• IUPAC Name: 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC1C(CSc2ccccc2C(=O)O)OC(c2ccc(-c3cccc(CNC(=O)c4cccnc4)c3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C39H36N2O6S/c1-25-34(24-48-35-10-3-2-9-33(35)38(44)45)46-39(47-36(25)29-13-11-26(23-42)12-14-29)30-17-15-28(16-18-30)31-7-4-6-27(20-31)21-41-37(43)32-8-5-19-40-22-32/h2-20,22,25,34,36,39,42H,21,23-24H2,1H3,(H,41,43)(H,44,45)
• InChIKey: AYTDXZLRZSXINK-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4189527) is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC1C(CSc2ccccc2C(=O)O)OC(c2ccc(-c3cccc(CNC(=O)c4cccnc4)c3)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is AYTDXZLRZSXINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O6S/c1-25-34(24-48-35-10-3-2-9-33(35)38(44)45)46-39(47-36(25)29-13-11-26(23-42)12-14-29)30-17-15-28(16-18-30)31-7-4-6-27(20-31)21-41-37(43)32-8-5-19-40-22-32/h2-20,22,25,34,36,39,42H,21,23-24H2,1H3,(H,41,43)(H,44,45).

What are the key properties of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 660.79 g/mol, XLogP of 7.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4189527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).