1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one

C24H16N4O4S2 — CID 135488023

IUPAC1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1Cc1cc2ccccc2s1
InChIInChI=1S/C24H16N4O4S2/c29-21-16-7-5-11-25-23(16)28(13-15-12-14-6-1-3-9-18(14)33-15)24(30)20(21)22-26-17-8-2-4-10-19(17)34(31,32)27-22/h1-12,29H,13H2,(H,26,27)
InChIKeyXFDDMAVKTURWPZ-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.93
Rot. Bonds3

About 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one

1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (PubChem CID 135488023) has the molecular formula C24H16N4O4S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
PubChem CID135488023
Molecular FormulaC24H16N4O4S2
Molecular Weight488.55 g/mol
Exact Mass488.06
IUPAC Name1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1Cc1cc2ccccc2s1
InChIInChI=1S/C24H16N4O4S2/c29-21-16-7-5-11-25-23(16)28(13-15-12-14-6-1-3-9-18(14)33-15)24(30)20(21)22-26-17-8-2-4-10-19(17)34(31,32)27-22/h1-12,29H,13H2,(H,26,27)
InChIKeyXFDDMAVKTURWPZ-UHFFFAOYSA-N
XLogP3.93
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The IUPAC name of 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (CID 135488023) is 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The canonical SMILES for 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1Cc1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The InChIKey is XFDDMAVKTURWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4S2/c29-21-16-7-5-11-25-23(16)28(13-15-12-14-6-1-3-9-18(14)33-15)24(30)20(21)22-26-17-8-2-4-10-19(17)34(31,32)27-22/h1-12,29H,13H2,(H,26,27).
What are the key properties of 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one has a molecular weight of 488.55 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is sourced from PubChem (CID 135488023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).