fluoro 5-amino-1-benzothiophene-2-carboxylate

C9H6FNO2S — CID 142194565

IUPACfluoro 5-amino-1-benzothiophene-2-carboxylate
SMILESNc1ccc2sc(C(=O)OF)cc2c1
InChIInChI=1S/C9H6FNO2S/c10-13-9(12)8-4-5-3-6(11)1-2-7(5)14-8/h1-4H,11H2
InChIKeyKABJVZKAGODDDU-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.52
Rot. Bonds1

About fluoro 5-amino-1-benzothiophene-2-carboxylate

fluoro 5-amino-1-benzothiophene-2-carboxylate (PubChem CID 142194565) has the molecular formula C9H6FNO2S and a molecular weight of 211.22 g/mol. Its IUPAC name is fluoro 5-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namefluoro 5-amino-1-benzothiophene-2-carboxylate
PubChem CID142194565
Molecular FormulaC9H6FNO2S
Molecular Weight211.22 g/mol
Exact Mass211.01
IUPAC Namefluoro 5-amino-1-benzothiophene-2-carboxylate
SMILESNc1ccc2sc(C(=O)OF)cc2c1
InChIInChI=1S/C9H6FNO2S/c10-13-9(12)8-4-5-3-6(11)1-2-7(5)14-8/h1-4H,11H2
InChIKeyKABJVZKAGODDDU-UHFFFAOYSA-N
XLogP2.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 5-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of fluoro 5-amino-1-benzothiophene-2-carboxylate (CID 142194565) is fluoro 5-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for fluoro 5-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for fluoro 5-amino-1-benzothiophene-2-carboxylate is Nc1ccc2sc(C(=O)OF)cc2c1.
What is the InChIKey of fluoro 5-amino-1-benzothiophene-2-carboxylate?
The InChIKey is KABJVZKAGODDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S/c10-13-9(12)8-4-5-3-6(11)1-2-7(5)14-8/h1-4H,11H2.
What are the key properties of fluoro 5-amino-1-benzothiophene-2-carboxylate?
fluoro 5-amino-1-benzothiophene-2-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 5-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 142194565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).