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

C22H17N3O5S2 — CID 10367310

IUPAC6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione
SMILESCOc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4ccccc4N3)C(=O)c3sccc32)c1
InChIInChI=1S/C22H17N3O5S2/c1-30-14-6-4-5-13(11-14)12-25-16-9-10-31-20(16)19(26)18(22(25)27)21-23-15-7-2-3-8-17(15)32(28,29)24-21/h2-11,18H,12H2,1H3,(H,23,24)
InChIKeyIDHFMYDZINHYLT-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.32
Rot. Bonds4

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

6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione (PubChem CID 10367310) has the molecular formula C22H17N3O5S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione
PubChem CID10367310
Molecular FormulaC22H17N3O5S2
Molecular Weight467.53 g/mol
Exact Mass467.06
IUPAC Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione
SMILESCOc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4ccccc4N3)C(=O)c3sccc32)c1
InChIInChI=1S/C22H17N3O5S2/c1-30-14-6-4-5-13(11-14)12-25-16-9-10-31-20(16)19(26)18(22(25)27)21-23-15-7-2-3-8-17(15)32(28,29)24-21/h2-11,18H,12H2,1H3,(H,23,24)
InChIKeyIDHFMYDZINHYLT-UHFFFAOYSA-N
XLogP3.32
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione?
The IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione (CID 10367310) is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione.
What is the SMILES notation for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione?
The canonical SMILES for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione is COc1cccc(CN2C(=O)C(C3=NS(=O)(=O)c4ccccc4N3)C(=O)c3sccc32)c1.
What is the InChIKey of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione?
The InChIKey is IDHFMYDZINHYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S2/c1-30-14-6-4-5-13(11-14)12-25-16-9-10-31-20(16)19(26)18(22(25)27)21-23-15-7-2-3-8-17(15)32(28,29)24-21/h2-11,18H,12H2,1H3,(H,23,24).
What are the key properties of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione?
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione has a molecular weight of 467.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyridine-5,7-dione is sourced from PubChem (CID 10367310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).