6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione

C22H18N4O5S2 — CID 10412977

IUPAC6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione
SMILESCOc1cccc(CNN2C(=O)C(C3=NS(=O)(=O)c4ccccc4N3)C(=O)c3sccc32)c1
InChIInChI=1S/C22H18N4O5S2/c1-31-14-6-4-5-13(11-14)12-23-26-16-9-10-32-20(16)19(27)18(22(26)28)21-24-15-7-2-3-8-17(15)33(29,30)25-21/h2-11,18,23H,12H2,1H3,(H,24,25)
InChIKeyKKGNFJAYIXUFFY-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.82
Rot. Bonds5

About 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione

6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione (PubChem CID 10412977) has the molecular formula C22H18N4O5S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione
PubChem CID10412977
Molecular FormulaC22H18N4O5S2
Molecular Weight482.54 g/mol
Exact Mass482.07
IUPAC Name6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione
SMILESCOc1cccc(CNN2C(=O)C(C3=NS(=O)(=O)c4ccccc4N3)C(=O)c3sccc32)c1
InChIInChI=1S/C22H18N4O5S2/c1-31-14-6-4-5-13(11-14)12-23-26-16-9-10-32-20(16)19(27)18(22(26)28)21-24-15-7-2-3-8-17(15)33(29,30)25-21/h2-11,18,23H,12H2,1H3,(H,24,25)
InChIKeyKKGNFJAYIXUFFY-UHFFFAOYSA-N
XLogP2.82
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]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-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione?
The IUPAC name of 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione (CID 10412977) is 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione.
What is the SMILES notation for 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione?
The canonical SMILES for 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione is COc1cccc(CNN2C(=O)C(C3=NS(=O)(=O)c4ccccc4N3)C(=O)c3sccc32)c1.
What is the InChIKey of 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione?
The InChIKey is KKGNFJAYIXUFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S2/c1-31-14-6-4-5-13(11-14)12-23-26-16-9-10-32-20(16)19(27)18(22(26)28)21-24-15-7-2-3-8-17(15)33(29,30)25-21/h2-11,18,23H,12H2,1H3,(H,24,25).
What are the key properties of 6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione?
6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione has a molecular weight of 482.54 g/mol, XLogP of 2.82, 5 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-1lambda6,2,4-benzothiadiazin-3-yl)-4-[(3-methoxyphenyl)methylamino]thieno[3,2-b]pyridine-5,7-dione is sourced from PubChem (CID 10412977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).