(1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate

C14H11NO2S — CID 612014

IUPAC(1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate
SMILESCC(=O)Oc1cc2c(sc3ccccc32)c(C)n1
InChIInChI=1S/C14H11NO2S/c1-8-14-11(7-13(15-8)17-9(2)16)10-5-3-4-6-12(10)18-14/h3-7H,1-2H3
InChIKeyJFBJDVKRXFILEJ-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.68
Rot. Bonds1

About (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate

(1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate (PubChem CID 612014) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate.

Molecular Properties

Compound Name(1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate
PubChem CID612014
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name(1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate
SMILESCC(=O)Oc1cc2c(sc3ccccc32)c(C)n1
InChIInChI=1S/C14H11NO2S/c1-8-14-11(7-13(15-8)17-9(2)16)10-5-3-4-6-12(10)18-14/h3-7H,1-2H3
InChIKeyJFBJDVKRXFILEJ-UHFFFAOYSA-N
XLogP3.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

rac-2-(3-(1-(6-methoxypyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11530223
Ethyl(6-((2,6-dimethylpyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 118667000
2-(1-Benzothiophen-2-yl)-6-methoxypyridine
CID 57543413
(6-Phenoxy-2-pyridinyl)methyl 2-(5-fluoro-1-benzothiophen-2-yl)-3-methylbutanoate
CID 70595669
[6-[[6-Methyl-2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767365
[6-[(2,6-Dimethyl-3-pyridinyl)methoxy]-4-fluoro-1-benzothiophen-3-yl] acetate
CID 89767757
[6-[[2-Methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89767858
[4-Fluoro-2-methyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89768026
[2-Ethyl-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl] acetate
CID 89768302
[2-[[2-(2,6-Diethylpyridin-3-yl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
CID 146390620
[2-[[2-(2,6-Diethylpyridin-3-yl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146390624
[8-[[2-(6-Ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
CID 146390638

Frequently Asked Questions

What is the IUPAC name of (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate?
The IUPAC name of (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate (CID 612014) is (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate.
What is the SMILES notation for (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate?
The canonical SMILES for (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate is CC(=O)Oc1cc2c(sc3ccccc32)c(C)n1.
What is the InChIKey of (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate?
The InChIKey is JFBJDVKRXFILEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-8-14-11(7-13(15-8)17-9(2)16)10-5-3-4-6-12(10)18-14/h3-7H,1-2H3.
What are the key properties of (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate?
(1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate has a molecular weight of 257.31 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-[1]benzothiolo[2,3-c]pyridin-3-yl) acetate is sourced from PubChem (CID 612014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).