6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one

C20H14N4O4S2 — CID 135474692

IUPAC6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2sccc2n1Cc1ccncc1
InChIInChI=1S/C20H14N4O4S2/c25-17-16(19-22-13-3-1-2-4-15(13)30(27,28)23-19)20(26)24(14-7-10-29-18(14)17)11-12-5-8-21-9-6-12/h1-10,25H,11H2,(H,22,23)
InChIKeyPGMRAOYRGZTOQZ-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.77
Rot. Bonds3

About 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one

6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one (PubChem CID 135474692) has the molecular formula C20H14N4O4S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one
PubChem CID135474692
Molecular FormulaC20H14N4O4S2
Molecular Weight438.49 g/mol
Exact Mass438.05
IUPAC Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2sccc2n1Cc1ccncc1
InChIInChI=1S/C20H14N4O4S2/c25-17-16(19-22-13-3-1-2-4-15(13)30(27,28)23-19)20(26)24(14-7-10-29-18(14)17)11-12-5-8-21-9-6-12/h1-10,25H,11H2,(H,22,23)
InChIKeyPGMRAOYRGZTOQZ-UHFFFAOYSA-N
XLogP2.77
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one?
The IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one (CID 135474692) is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one is O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2sccc2n1Cc1ccncc1.
What is the InChIKey of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one?
The InChIKey is PGMRAOYRGZTOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S2/c25-17-16(19-22-13-3-1-2-4-15(13)30(27,28)23-19)20(26)24(14-7-10-29-18(14)17)11-12-5-8-21-9-6-12/h1-10,25H,11H2,(H,22,23).
What are the key properties of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one?
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one has a molecular weight of 438.49 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 135474692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).