1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid

C12H10FNO2S — CID 175132954

IUPAC1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2csc3cc(F)ccc23)C1
InChIInChI=1S/C12H10FNO2S/c13-8-1-2-9-10(6-17-11(9)3-8)14-4-7(5-14)12(15)16/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyJPBIRFPIPHTAHI-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.56
Rot. Bonds2

About 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid

1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid (PubChem CID 175132954) has the molecular formula C12H10FNO2S and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid
PubChem CID175132954
Molecular FormulaC12H10FNO2S
Molecular Weight251.28 g/mol
Exact Mass251.04
IUPAC Name1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2csc3cc(F)ccc23)C1
InChIInChI=1S/C12H10FNO2S/c13-8-1-2-9-10(6-17-11(9)3-8)14-4-7(5-14)12(15)16/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyJPBIRFPIPHTAHI-UHFFFAOYSA-N
XLogP2.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid (CID 175132954) is 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid is O=C(O)C1CN(c2csc3cc(F)ccc23)C1.
What is the InChIKey of 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid?
The InChIKey is JPBIRFPIPHTAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S/c13-8-1-2-9-10(6-17-11(9)3-8)14-4-7(5-14)12(15)16/h1-3,6-7H,4-5H2,(H,15,16).
What are the key properties of 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid?
1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 175132954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).