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

C19H21N3O5S — CID 1426579

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

5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate (PubChem CID 1426579) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate.

Molecular Properties

• Compound Name: 5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate
• PubChem CID: 1426579
• Molecular Formula: C19H21N3O5S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.12
• IUPAC Name: 5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate
• SMILES: C=CCn1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)c(=O)[nH]c1=S
• InChI: InChI=1S/C19H21N3O5S/c1-4-6-22-18(24)13(17(23)20-19(22)28)14-12-10(5-7-21(14)2)8-11-15(16(12)25-3)27-9-26-11/h4,8,14,24H,1,5-7,9H2,2-3H3,(H,20,23,28)/t14-/m0/s1
• InChIKey: GAIAWCIKELXUFQ-AWEZNQCLSA-N
• XLogP: 0.06
• TPSA: 92.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate (CID 1426579) is 5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate.

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

The canonical SMILES for 5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate is C=CCn1c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)c(=O)[nH]c1=S.

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

The InChIKey is GAIAWCIKELXUFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-4-6-22-18(24)13(17(23)20-19(22)28)14-12-10(5-7-21(14)2)8-11-15(16(12)25-3)27-9-26-11/h4,8,14,24H,1,5-7,9H2,2-3H3,(H,20,23,28)/t14-/m0/s1.

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

5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate has a molecular weight of 403.46 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate is sourced from PubChem (CID 1426579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).