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

C20H20N4O4S2 — CID 142674396

IUPAC6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one
SMILESCCCCCC=Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2sccc21
InChIInChI=1S/C20H20N4O4S2/c1-2-3-4-7-11-21-24-14-10-12-29-18(14)17(25)16(20(24)26)19-22-13-8-5-6-9-15(13)30(27,28)23-19/h5-6,8-12,25H,2-4,7H2,1H3,(H,22,23)
InChIKeyOGTSJHCALXWVSY-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.74
Rot. Bonds6

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

6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one (PubChem CID 142674396) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one
PubChem CID142674396
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one
SMILESCCCCCC=Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2sccc21
InChIInChI=1S/C20H20N4O4S2/c1-2-3-4-7-11-21-24-14-10-12-29-18(14)17(25)16(20(24)26)19-22-13-8-5-6-9-15(13)30(27,28)23-19/h5-6,8-12,25H,2-4,7H2,1H3,(H,22,23)
InChIKeyOGTSJHCALXWVSY-UHFFFAOYSA-N
XLogP3.74
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one?
The IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one (CID 142674396) is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one?
The canonical SMILES for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one is CCCCCC=Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2sccc21.
What is the InChIKey of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one?
The InChIKey is OGTSJHCALXWVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-2-3-4-7-11-21-24-14-10-12-29-18(14)17(25)16(20(24)26)19-22-13-8-5-6-9-15(13)30(27,28)23-19/h5-6,8-12,25H,2-4,7H2,1H3,(H,22,23).
What are the key properties of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one?
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one has a molecular weight of 444.54 g/mol, XLogP of 3.74, 6 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)-4-(hexylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 142674396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).