6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one

C19H20N4O4S2 — CID 173042981

IUPAC6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one
SMILESCC(C)CC=Nn1c(=O)c(C2=NS(O)(O)c3ccccc3N2)c(O)c2sccc21
InChIInChI=1S/C19H20N4O4S2/c1-11(2)7-9-20-23-13-8-10-28-17(13)16(24)15(19(23)25)18-21-12-5-3-4-6-14(12)29(26,27)22-18/h3-6,8-11,24,26-27H,7H2,1-2H3,(H,21,22)
InChIKeyYGKGPCMKUMIGBN-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.55
Rot. Bonds4

About 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one

6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one (PubChem CID 173042981) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one
PubChem CID173042981
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one
SMILESCC(C)CC=Nn1c(=O)c(C2=NS(O)(O)c3ccccc3N2)c(O)c2sccc21
InChIInChI=1S/C19H20N4O4S2/c1-11(2)7-9-20-23-13-8-10-28-17(13)16(24)15(19(23)25)18-21-12-5-3-4-6-14(12)29(26,27)22-18/h3-6,8-11,24,26-27H,7H2,1-2H3,(H,21,22)
InChIKeyYGKGPCMKUMIGBN-UHFFFAOYSA-N
XLogP4.55
TPSA119.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one?
The IUPAC name of 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one (CID 173042981) is 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one is CC(C)CC=Nn1c(=O)c(C2=NS(O)(O)c3ccccc3N2)c(O)c2sccc21.
What is the InChIKey of 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one?
The InChIKey is YGKGPCMKUMIGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-11(2)7-9-20-23-13-8-10-28-17(13)16(24)15(19(23)25)18-21-12-5-3-4-6-14(12)29(26,27)22-18/h3-6,8-11,24,26-27H,7H2,1-2H3,(H,21,22).
What are the key properties of 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one?
6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one has a molecular weight of 432.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutylideneamino)thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 173042981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).