ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate

C13H13FO2S — CID 135380465

IUPACethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)Cc1csc2c(C)cc(F)cc12
InChIInChI=1S/C13H13FO2S/c1-3-16-12(15)5-9-7-17-13-8(2)4-10(14)6-11(9)13/h4,6-7H,3,5H2,1-2H3
InChIKeyFIABOANVQLTXIL-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.45
Rot. Bonds3

About ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate

ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate (PubChem CID 135380465) has the molecular formula C13H13FO2S and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate
PubChem CID135380465
Molecular FormulaC13H13FO2S
Molecular Weight252.31 g/mol
Exact Mass252.06
IUPAC Nameethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate
SMILESCCOC(=O)Cc1csc2c(C)cc(F)cc12
InChIInChI=1S/C13H13FO2S/c1-3-16-12(15)5-9-7-17-13-8(2)4-10(14)6-11(9)13/h4,6-7H,3,5H2,1-2H3
InChIKeyFIABOANVQLTXIL-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-5-fluoro-7-methyl-1-benzothiophene
CID 131060314
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
ethyl 2-(3,4-difluorothiophen-2-yl)acetate
CID 70546503
ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
CID 15816638
7-chloro-3-ethyl-5-fluoro-1-benzothiophene
CID 130805932
ethyl 2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 81273605
2-amino-4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 70297607
ethyl 2-(4-fluoro-1-benzothiophen-3-yl)acetate
CID 86137864
ethyl 2-[2-(chloromethyl)-3,5-difluorophenyl]acetate
CID 171019310
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418
ethyl 2-[6-(1,2-dihydroxyethyl)-1-benzothiophen-3-yl]acetate
CID 131734527
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate?
The IUPAC name of ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate (CID 135380465) is ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate is CCOC(=O)Cc1csc2c(C)cc(F)cc12.
What is the InChIKey of ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate?
The InChIKey is FIABOANVQLTXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2S/c1-3-16-12(15)5-9-7-17-13-8(2)4-10(14)6-11(9)13/h4,6-7H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate?
ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate has a molecular weight of 252.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-7-methyl-1-benzothiophen-3-yl)acetate is sourced from PubChem (CID 135380465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).