4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C10H6FO2S- — CID 7129158

IUPAC4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)[O-])sc2cccc(F)c12
InChIInChI=1S/C10H7FO2S/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)/p-1
InChIKeySLKHVQZFOWEYQS-UHFFFAOYSA-M
MW209.22 g/mol
LogP1.71
Rot. Bonds1

About 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 7129158) has the molecular formula C10H6FO2S- and a molecular weight of 209.22 g/mol. Its IUPAC name is 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID7129158
Molecular FormulaC10H6FO2S-
Molecular Weight209.22 g/mol
Exact Mass209.01
IUPAC Name4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)[O-])sc2cccc(F)c12
InChIInChI=1S/C10H7FO2S/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)/p-1
InChIKeySLKHVQZFOWEYQS-UHFFFAOYSA-M
XLogP1.71
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 36675871
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
N'-benzoyl-4-fluoro-3-methyl-1-benzothiophene-2-carbohydrazide
CID 18196797
N-cyclopentyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 26721964
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103895373
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
4-fluoro-N-(3-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 78821511
4-fluoro-3-methyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 24539845

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 7129158) is 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)[O-])sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is SLKHVQZFOWEYQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7FO2S/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)/p-1.
What are the key properties of 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 209.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7129158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).