(2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C11H7ClFNO3S — CID 2432508

IUPAC(2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESNC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C11H7ClFNO3S/c12-9-6-2-1-5(13)3-7(6)18-10(9)11(16)17-4-8(14)15/h1-3H,4H2,(H2,14,15)
InChIKeyDAHNUFRKZBERQS-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.34
Rot. Bonds3

About (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

(2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2432508) has the molecular formula C11H7ClFNO3S and a molecular weight of 287.70 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2432508
Molecular FormulaC11H7ClFNO3S
Molecular Weight287.70 g/mol
Exact Mass286.98
IUPAC Name(2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESNC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C11H7ClFNO3S/c12-9-6-2-1-5(13)3-7(6)18-10(9)11(16)17-4-8(14)15/h1-3H,4H2,(H2,14,15)
InChIKeyDAHNUFRKZBERQS-UHFFFAOYSA-N
XLogP2.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2432508) is (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is DAHNUFRKZBERQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO3S/c12-9-6-2-1-5(13)3-7(6)18-10(9)11(16)17-4-8(14)15/h1-3H,4H2,(H2,14,15).
What are the key properties of (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
(2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 287.70 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2432508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).