1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one

C19H18N4O4S — CID 135543723

IUPAC1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one
SMILESCCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ncccc21
InChIInChI=1S/C19H18N4O4S/c1-2-3-11-23-13-8-6-10-20-16(13)17(24)15(19(23)25)18-21-12-7-4-5-9-14(12)28(26,27)22-18/h4-10,24H,2-3,11H2,1H3,(H,21,22)
InChIKeyMHCDDHGJCMDDFS-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.46
Rot. Bonds4

About 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one

1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one (PubChem CID 135543723) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one
PubChem CID135543723
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one
SMILESCCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ncccc21
InChIInChI=1S/C19H18N4O4S/c1-2-3-11-23-13-8-6-10-20-16(13)17(24)15(19(23)25)18-21-12-7-4-5-9-14(12)28(26,27)22-18/h4-10,24H,2-3,11H2,1H3,(H,21,22)
InChIKeyMHCDDHGJCMDDFS-UHFFFAOYSA-N
XLogP2.46
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one?
The IUPAC name of 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one (CID 135543723) is 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one?
The canonical SMILES for 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one is CCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ncccc21.
What is the InChIKey of 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one?
The InChIKey is MHCDDHGJCMDDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-2-3-11-23-13-8-6-10-20-16(13)17(24)15(19(23)25)18-21-12-7-4-5-9-14(12)28(26,27)22-18/h4-10,24H,2-3,11H2,1H3,(H,21,22).
What are the key properties of 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one?
1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one has a molecular weight of 398.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,5-naphthyridin-2-one is sourced from PubChem (CID 135543723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).