5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione

C19H19N3O5S2 — CID 10127257

IUPAC5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccsc21
InChIInChI=1S/C19H19N3O5S2/c1-10(2)5-7-22-18(25)15(16(24)12-6-8-28-19(12)22)17-20-13-4-3-11(23)9-14(13)29(26,27)21-17/h3-4,6,8-10,15,23H,5,7H2,1-2H3,(H,20,21)
InChIKeyPBYJWMAWEXBIIL-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.86
Rot. Bonds4

About 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione

5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione (PubChem CID 10127257) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione
PubChem CID10127257
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccsc21
InChIInChI=1S/C19H19N3O5S2/c1-10(2)5-7-22-18(25)15(16(24)12-6-8-28-19(12)22)17-20-13-4-3-11(23)9-14(13)29(26,27)21-17/h3-4,6,8-10,15,23H,5,7H2,1-2H3,(H,20,21)
InChIKeyPBYJWMAWEXBIIL-UHFFFAOYSA-N
XLogP2.86
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione (CID 10127257) is 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(O)ccc3N2)C(=O)c2ccsc21.
What is the InChIKey of 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is PBYJWMAWEXBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-10(2)5-7-22-18(25)15(16(24)12-6-8-28-19(12)22)17-20-13-4-3-11(23)9-14(13)29(26,27)21-17/h3-4,6,8-10,15,23H,5,7H2,1-2H3,(H,20,21).
What are the key properties of 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione?
5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 433.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 10127257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).