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

C19H13N3O5S2 — CID 10455206

IUPAC6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione
SMILESO=C1c2sccc2N(Cc2ccoc2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H13N3O5S2/c23-16-15(18-20-12-3-1-2-4-14(12)29(25,26)21-18)19(24)22(9-11-5-7-27-10-11)13-6-8-28-17(13)16/h1-8,10,15H,9H2,(H,20,21)
InChIKeyMWGYOGVDECQMSI-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.90
Rot. Bonds3

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

6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione (PubChem CID 10455206) has the molecular formula C19H13N3O5S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione
PubChem CID10455206
Molecular FormulaC19H13N3O5S2
Molecular Weight427.46 g/mol
Exact Mass427.03
IUPAC Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione
SMILESO=C1c2sccc2N(Cc2ccoc2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H13N3O5S2/c23-16-15(18-20-12-3-1-2-4-14(12)29(25,26)21-18)19(24)22(9-11-5-7-27-10-11)13-6-8-28-17(13)16/h1-8,10,15H,9H2,(H,20,21)
InChIKeyMWGYOGVDECQMSI-UHFFFAOYSA-N
XLogP2.90
TPSA109.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione?
The IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione (CID 10455206) is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)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-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione?
The canonical SMILES for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione is O=C1c2sccc2N(Cc2ccoc2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione?
The InChIKey is MWGYOGVDECQMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5S2/c23-16-15(18-20-12-3-1-2-4-14(12)29(25,26)21-18)19(24)22(9-11-5-7-27-10-11)13-6-8-28-17(13)16/h1-8,10,15H,9H2,(H,20,21).
What are the key properties of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione?
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione has a molecular weight of 427.46 g/mol, XLogP of 2.90, 3 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-(furan-3-ylmethyl)thieno[3,2-b]pyridine-5,7-dione is sourced from PubChem (CID 10455206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).