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

C10H7FO3S — CID 135040813

IUPACmethyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1(F)Sc2ccccc2C1=O
InChIInChI=1S/C10H7FO3S/c1-14-9(13)10(11)8(12)6-4-2-3-5-7(6)15-10/h2-5H,1H3
InChIKeyRBJADEMXPDYTFQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.81
Rot. Bonds1

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

methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate (PubChem CID 135040813) has the molecular formula C10H7FO3S and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate
PubChem CID135040813
Molecular FormulaC10H7FO3S
Molecular Weight226.23 g/mol
Exact Mass226.01
IUPAC Namemethyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1(F)Sc2ccccc2C1=O
InChIInChI=1S/C10H7FO3S/c1-14-9(13)10(11)8(12)6-4-2-3-5-7(6)15-10/h2-5H,1H3
InChIKeyRBJADEMXPDYTFQ-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Benzo(b)thiophene-2,3-dione
CID 97303
Dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate
CID 2325684
Methyl 4-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-5-carboxylate
CID 5274450
5-Fluorobenzothiophene-2,3-dione
CID 121601675
Ethyl 3-(2-(methylthio)phenyl)-3-oxopropanoate
CID 292512
methyl (2R)-2-fluoro-3-oxo-1-benzothiophene-2-carboxylate
CID 176438828
Ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate
CID 14176858
Benzo[b]thiophene-2-carboxylic acid, 2,3-dihydro-3-oxo-
CID 106760
Benzo[b]thiophene-2-carboxylic acid, 2,3-dihydro-3-oxo-, sodium salt (1:1)
CID 23675899
6-Fluoro-1-benzothiophene-2,3-dione
CID 12701105
methyl 6-fluoro-3-methyl-4-oxo-2H-thiochromene-3-carboxylate
CID 21620119
Methyl 6-fluoro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
CID 21620128

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate (CID 135040813) is methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate is COC(=O)C1(F)Sc2ccccc2C1=O.
What is the InChIKey of methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate?
The InChIKey is RBJADEMXPDYTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3S/c1-14-9(13)10(11)8(12)6-4-2-3-5-7(6)15-10/h2-5H,1H3.
What are the key properties of methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate?
methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3-oxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 135040813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).