methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate

C13H12FNO2S — CID 175132957

IUPACmethyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2csc3cc(F)ccc23)C1
InChIInChI=1S/C13H12FNO2S/c1-17-13(16)8-5-15(6-8)11-7-18-12-4-9(14)2-3-10(11)12/h2-4,7-8H,5-6H2,1H3
InChIKeyGXVSRQWOCBFODQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.65
Rot. Bonds2

About methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate

methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate (PubChem CID 175132957) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate
PubChem CID175132957
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Namemethyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2csc3cc(F)ccc23)C1
InChIInChI=1S/C13H12FNO2S/c1-17-13(16)8-5-15(6-8)11-7-18-12-4-9(14)2-3-10(11)12/h2-4,7-8H,5-6H2,1H3
InChIKeyGXVSRQWOCBFODQ-UHFFFAOYSA-N
XLogP2.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate?
The IUPAC name of methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate (CID 175132957) is methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate is COC(=O)C1CN(c2csc3cc(F)ccc23)C1.
What is the InChIKey of methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate?
The InChIKey is GXVSRQWOCBFODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c1-17-13(16)8-5-15(6-8)11-7-18-12-4-9(14)2-3-10(11)12/h2-4,7-8H,5-6H2,1H3.
What are the key properties of methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate?
methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-fluoro-1-benzothiophen-3-yl)azetidine-3-carboxylate is sourced from PubChem (CID 175132957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).