3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

C22H20ClN3O5S — CID 1426257

About 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate

3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (PubChem CID 1426257) has the molecular formula C22H20ClN3O5S and a molecular weight of 473.94 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
• PubChem CID: 1426257
• Molecular Formula: C22H20ClN3O5S
• Molecular Weight: 473.94 g/mol
• Exact Mass: 473.08
• IUPAC Name: 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
• SMILES: COc1c2c(cc3c1[C@@H](c1c([O-])n(-c4ccccc4Cl)c(=S)[nH]c1=O)[NH+](C)CC3)OCO2
• InChI: InChI=1S/C22H20ClN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-6-4-3-5-12(13)23/h3-6,9,17,28H,7-8,10H2,1-2H3,(H,24,27,32)/t17-/m0/s1
• InChIKey: JNMNBIRAYXBFFA-KRWDZBQOSA-N
• XLogP: 1.52
• TPSA: 92.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.94
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The IUPAC name of 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate (CID 1426257) is 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate.

What is the SMILES notation for 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The canonical SMILES for 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is COc1c2c(cc3c1[C@@H](c1c([O-])n(-c4ccccc4Cl)c(=S)[nH]c1=O)[NH+](C)CC3)OCO2.

What is the InChIKey of 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

The InChIKey is JNMNBIRAYXBFFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-6-4-3-5-12(13)23/h3-6,9,17,28H,7-8,10H2,1-2H3,(H,24,27,32)/t17-/m0/s1.

What are the key properties of 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate?

3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 473.94 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 1426257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).