1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one

C20H20N4O4S — CID 135525568

IUPAC1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one
SMILESNCCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIInChI=1S/C20H20N4O4S/c21-11-5-6-12-24-15-9-3-1-7-13(15)18(25)17(20(24)26)19-22-14-8-2-4-10-16(14)29(27,28)23-19/h1-4,7-10,25H,5-6,11-12,21H2,(H,22,23)
InChIKeyBUBYQVDNJFGCMA-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.01
Rot. Bonds5

About 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one

1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one (PubChem CID 135525568) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one
PubChem CID135525568
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one
SMILESNCCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIInChI=1S/C20H20N4O4S/c21-11-5-6-12-24-15-9-3-1-7-13(15)18(25)17(20(24)26)19-22-14-8-2-4-10-16(14)29(27,28)23-19/h1-4,7-10,25H,5-6,11-12,21H2,(H,22,23)
InChIKeyBUBYQVDNJFGCMA-UHFFFAOYSA-N
XLogP2.01
TPSA126.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one?
The IUPAC name of 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one (CID 135525568) is 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one.
What is the SMILES notation for 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one?
The canonical SMILES for 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one is NCCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21.
What is the InChIKey of 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one?
The InChIKey is BUBYQVDNJFGCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c21-11-5-6-12-24-15-9-3-1-7-13(15)18(25)17(20(24)26)19-22-14-8-2-4-10-16(14)29(27,28)23-19/h1-4,7-10,25H,5-6,11-12,21H2,(H,22,23).
What are the key properties of 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one?
1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one has a molecular weight of 412.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxyquinolin-2-one is sourced from PubChem (CID 135525568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).