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

C21H22N4O4S2 — CID 142674387

IUPAC6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one
SMILESCCCCCC(C)=Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2sccc21
InChIInChI=1S/C21H22N4O4S2/c1-3-4-5-8-13(2)23-25-15-11-12-30-19(15)18(26)17(21(25)27)20-22-14-9-6-7-10-16(14)31(28,29)24-20/h6-7,9-12,26H,3-5,8H2,1-2H3,(H,22,24)
InChIKeyOPXRUBDTBTWVDV-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.13
Rot. Bonds6

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

6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one (PubChem CID 142674387) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one
PubChem CID142674387
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one
SMILESCCCCCC(C)=Nn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2sccc21
InChIInChI=1S/C21H22N4O4S2/c1-3-4-5-8-13(2)23-25-15-11-12-30-19(15)18(26)17(21(25)27)20-22-14-9-6-7-10-16(14)31(28,29)24-20/h6-7,9-12,26H,3-5,8H2,1-2H3,(H,22,24)
InChIKeyOPXRUBDTBTWVDV-UHFFFAOYSA-N
XLogP4.13
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.13
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'}

Analyze 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one 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-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one?
The IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one (CID 142674387) is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-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-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one?
The canonical SMILES for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one is CCCCCC(C)=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-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one?
The InChIKey is OPXRUBDTBTWVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-3-4-5-8-13(2)23-25-15-11-12-30-19(15)18(26)17(21(25)27)20-22-14-9-6-7-10-16(14)31(28,29)24-20/h6-7,9-12,26H,3-5,8H2,1-2H3,(H,22,24).
What are the key properties of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one?
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one has a molecular weight of 458.57 g/mol, XLogP of 4.13, 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-(heptan-2-ylideneamino)-7-hydroxythieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 142674387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).