ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate

C13H11FO3S — CID 115072689

IUPACethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C13H11FO3S/c1-3-17-13(16)11(15)12-7(2)10-8(14)5-4-6-9(10)18-12/h4-6H,3H2,1-2H3
InChIKeyVAHOUQQVDLPJRD-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.09
Rot. Bonds3

About ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate

ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate (PubChem CID 115072689) has the molecular formula C13H11FO3S and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
PubChem CID115072689
Molecular FormulaC13H11FO3S
Molecular Weight266.29 g/mol
Exact Mass266.04
IUPAC Nameethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C13H11FO3S/c1-3-17-13(16)11(15)12-7(2)10-8(14)5-4-6-9(10)18-12/h4-6H,3H2,1-2H3
InChIKeyVAHOUQQVDLPJRD-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 7129158
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43408404
ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072814
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 18147554
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785785
[2-(azepan-1-yl)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062031
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate (CID 115072689) is ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate is CCOC(=O)C(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate?
The InChIKey is VAHOUQQVDLPJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3S/c1-3-17-13(16)11(15)12-7(2)10-8(14)5-4-6-9(10)18-12/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate?
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate has a molecular weight of 266.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate is sourced from PubChem (CID 115072689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).