1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol

C14H11NO4S — CID 117183065

IUPAC1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol
SMILESO=S1(=O)C(COc2cccnc2)=Cc2cccc(O)c21
InChIInChI=1S/C14H11NO4S/c16-13-5-1-3-10-7-12(20(17,18)14(10)13)9-19-11-4-2-6-15-8-11/h1-8,16H,9H2
InChIKeyVSYYKINJFYBZGS-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.99
Rot. Bonds3

About 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol

1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol (PubChem CID 117183065) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol.

Molecular Properties

Compound Name1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol
PubChem CID117183065
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol
SMILESO=S1(=O)C(COc2cccnc2)=Cc2cccc(O)c21
InChIInChI=1S/C14H11NO4S/c16-13-5-1-3-10-7-12(20(17,18)14(10)13)9-19-11-4-2-6-15-8-11/h1-8,16H,9H2
InChIKeyVSYYKINJFYBZGS-UHFFFAOYSA-N
XLogP1.99
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(pyridin-3-yloxymethyl)benzene-1,3-diol
CID 117219782
2-(pyridin-3-yloxymethyl)-1-benzofuran-7-ol
CID 117182846
1,1-dioxo-2-(pyridin-3-yloxymethyl)-1,3-thiazol-5-amine
CID 117188137
5-(pyridin-3-yloxymethyl)-1H-pyrazole-3-carboxylic acid
CID 117215982
3-[(4-methylphenyl)methoxy]pyridine
CID 58445986
pyridin-3-yloxymethyl formate
CID 89313948
7-chloro-2-(ethoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117183095
3-[(3-fluorophenyl)methoxy]pyridine
CID 18758418
N-(3-hydroxyphenyl)-4-pyridin-3-yloxybutanamide
CID 110487035
2-(pyridin-3-yloxymethyl)-1,3-oxazole
CID 54003976
6-(pyridin-3-yloxymethyl)pyridine-2-carbohydrazide
CID 106908908
N-(2-hydroxyphenyl)-4-pyridin-3-yloxybutanamide
CID 110487034

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol?
The IUPAC name of 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol (CID 117183065) is 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol.
What is the SMILES notation for 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol?
The canonical SMILES for 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol is O=S1(=O)C(COc2cccnc2)=Cc2cccc(O)c21.
What is the InChIKey of 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol?
The InChIKey is VSYYKINJFYBZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-13-5-1-3-10-7-12(20(17,18)14(10)13)9-19-11-4-2-6-15-8-11/h1-8,16H,9H2.
What are the key properties of 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol?
1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol has a molecular weight of 289.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol is sourced from PubChem (CID 117183065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).