1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one

C23H18N4O5S — CID 135541371

IUPAC1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)N2
InChIInChI=1S/C23H18N4O5S/c1-32-15-9-10-17-18(12-15)33(30,31)26-21(25-17)19-20(28)16-8-5-11-24-22(16)27(23(19)29)13-14-6-3-2-4-7-14/h2-12,28H,13H2,1H3,(H,25,26)
InChIKeyKPDDIYUZOMDXBX-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.72
Rot. Bonds4

About 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one

1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one (PubChem CID 135541371) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
PubChem CID135541371
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)N2
InChIInChI=1S/C23H18N4O5S/c1-32-15-9-10-17-18(12-15)33(30,31)26-21(25-17)19-20(28)16-8-5-11-24-22(16)27(23(19)29)13-14-6-3-2-4-7-14/h2-12,28H,13H2,1H3,(H,25,26)
InChIKeyKPDDIYUZOMDXBX-UHFFFAOYSA-N
XLogP2.72
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
The IUPAC name of 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one (CID 135541371) is 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
The canonical SMILES for 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one is COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(Cc3ccccc3)c1=O)N2.
What is the InChIKey of 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
The InChIKey is KPDDIYUZOMDXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-32-15-9-10-17-18(12-15)33(30,31)26-21(25-17)19-20(28)16-8-5-11-24-22(16)27(23(19)29)13-14-6-3-2-4-7-14/h2-12,28H,13H2,1H3,(H,25,26).
What are the key properties of 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one?
1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one has a molecular weight of 462.49 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxy-3-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 135541371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).