1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one

C20H19N3O6S — CID 3891561

About 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one

1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3891561) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 3891561
• Molecular Formula: C20H19N3O6S
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.10
• IUPAC Name: 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one
• SMILES: COc1ccc(OC)c(-n2c(O)c(C3OCc4cnc(C)c(O)c43)c(=O)[nH]c2=S)c1
• InChI: InChI=1S/C20H19N3O6S/c1-9-16(24)14-10(7-21-9)8-29-17(14)15-18(25)22-20(30)23(19(15)26)12-6-11(27-2)4-5-13(12)28-3/h4-7,17,24,26H,8H2,1-3H3,(H,22,25,30)
• InChIKey: JJQYWEPNOFPRIG-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 118.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one (CID 3891561) is 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one is COc1ccc(OC)c(-n2c(O)c(C3OCc4cnc(C)c(O)c43)c(=O)[nH]c2=S)c1.

What is the InChIKey of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one?

The InChIKey is JJQYWEPNOFPRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-9-16(24)14-10(7-21-9)8-29-17(14)15-18(25)22-20(30)23(19(15)26)12-6-11(27-2)4-5-13(12)28-3/h4-7,17,24,26H,8H2,1-3H3,(H,22,25,30).

What are the key properties of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one?

1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 429.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3891561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).