2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one

C21H22N4O4S2 — CID 143247299

About 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one

2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one (PubChem CID 143247299) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
• PubChem CID: 143247299
• Molecular Formula: C21H22N4O4S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.11
• IUPAC Name: 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
• SMILES: C=S1(=O)N=C(c2c(O)c(-c3cccs3)nn(CCCC)c2=O)Nc2ccc(OC)cc21
• InChI: InChI=1S/C21H22N4O4S2/c1-4-5-10-25-21(27)17(19(26)18(23-25)15-7-6-11-30-15)20-22-14-9-8-13(29-2)12-16(14)31(3,28)24-20/h6-9,11-12,26H,3-5,10H2,1-2H3,(H,22,24,28)
• InChIKey: ONFJMDKWXXZIND-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?

The IUPAC name of 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one (CID 143247299) is 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one.

What is the SMILES notation for 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?

The canonical SMILES for 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one is C=S1(=O)N=C(c2c(O)c(-c3cccs3)nn(CCCC)c2=O)Nc2ccc(OC)cc21.

What is the InChIKey of 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?

The InChIKey is ONFJMDKWXXZIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-4-5-10-25-21(27)17(19(26)18(23-25)15-7-6-11-30-15)20-22-14-9-8-13(29-2)12-16(14)31(3,28)24-20/h6-9,11-12,26H,3-5,10H2,1-2H3,(H,22,24,28).

What are the key properties of 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?

2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 458.57 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 143247299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).