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

C36H33N3O6S — CID 4225727

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

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4225727) has the molecular formula C36H33N3O6S and a molecular weight of 635.74 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4225727
• Molecular Formula: C36H33N3O6S
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.21
• IUPAC Name: 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC1C(CSc2ccccc2C(=O)O)OC(c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C36H33N3O6S/c1-22-31(21-46-32-9-5-2-6-27(32)35(42)43)44-36(45-33(22)25-14-12-24(20-40)13-15-25)26-16-10-23(11-17-26)18-38-34(41)30-19-37-28-7-3-4-8-29(28)39-30/h2-17,19,22,31,33,36,40H,18,20-21H2,1H3,(H,38,41)(H,42,43)
• InChIKey: AYLMROKPXXBTLZ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 130.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4225727) is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC1C(CSc2ccccc2C(=O)O)OC(c2ccc(CNC(=O)c3cnc4ccccc4n3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is AYLMROKPXXBTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N3O6S/c1-22-31(21-46-32-9-5-2-6-27(32)35(42)43)44-36(45-33(22)25-14-12-24(20-40)13-15-25)26-16-10-23(11-17-26)18-38-34(41)30-19-37-28-7-3-4-8-29(28)39-30/h2-17,19,22,31,33,36,40H,18,20-21H2,1H3,(H,38,41)(H,42,43).

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

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 635.74 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[(quinoxaline-2-carbonylamino)methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4225727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).