6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

C23H23N3O6S — CID 3815738

About 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3815738) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 3815738
• Molecular Formula: C23H23N3O6S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.13
• IUPAC Name: 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
• SMILES: COc1cccc(-n2c(O)c(C3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=S)c1
• InChI: InChI=1S/C23H23N3O6S/c1-25-8-7-12-9-15-19(32-11-31-15)20(30-3)16(12)18(25)17-21(27)24-23(33)26(22(17)28)13-5-4-6-14(10-13)29-2/h4-6,9-10,18,28H,7-8,11H2,1-3H3,(H,24,27,33)
• InChIKey: RMEMIVLPAKLYAY-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 98.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
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 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 3815738) is 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1cccc(-n2c(O)c(C3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[nH]c2=S)c1.

What is the InChIKey of 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?

The InChIKey is RMEMIVLPAKLYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-25-8-7-12-9-15-19(32-11-31-15)20(30-3)16(12)18(25)17-21(27)24-23(33)26(22(17)28)13-5-4-6-14(10-13)29-2/h4-6,9-10,18,28H,7-8,11H2,1-3H3,(H,24,27,33).

What are the key properties of 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?

6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 469.52 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3815738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).