ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate

C11H9F2NO2S — CID 116646152

IUPACethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)c(F)ccc2c1N
InChIInChI=1S/C11H9F2NO2S/c1-2-16-11(15)10-8(14)5-3-4-6(12)7(13)9(5)17-10/h3-4H,2,14H2,1H3
InChIKeyUPXQZYGLICLUFM-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.94
Rot. Bonds2

About ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate

ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate (PubChem CID 116646152) has the molecular formula C11H9F2NO2S and a molecular weight of 257.26 g/mol. Its IUPAC name is ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate
PubChem CID116646152
Molecular FormulaC11H9F2NO2S
Molecular Weight257.26 g/mol
Exact Mass257.03
IUPAC Nameethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)c(F)ccc2c1N
InChIInChI=1S/C11H9F2NO2S/c1-2-16-11(15)10-8(14)5-3-4-6(12)7(13)9(5)17-10/h3-4H,2,14H2,1H3
InChIKeyUPXQZYGLICLUFM-UHFFFAOYSA-N
XLogP2.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate (CID 116646152) is ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(F)c(F)ccc2c1N.
What is the InChIKey of ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate?
The InChIKey is UPXQZYGLICLUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2S/c1-2-16-11(15)10-8(14)5-3-4-6(12)7(13)9(5)17-10/h3-4H,2,14H2,1H3.
What are the key properties of ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate?
ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate has a molecular weight of 257.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6,7-difluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 116646152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).