2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid

C14H12FNO3S — CID 64604582

IUPAC2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc3c(F)cccc3s2)C1
InChIInChI=1S/C14H12FNO3S/c15-10-2-1-3-11-9(10)5-12(20-11)14(19)16-6-8(7-16)4-13(17)18/h1-3,5,8H,4,6-7H2,(H,17,18)
InChIKeyQLZLGXXBIHEWIQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.59
Rot. Bonds3

About 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid

2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 64604582) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid
PubChem CID64604582
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc3c(F)cccc3s2)C1
InChIInChI=1S/C14H12FNO3S/c15-10-2-1-3-11-9(10)5-12(20-11)14(19)16-6-8(7-16)4-13(17)18/h1-3,5,8H,4,6-7H2,(H,17,18)
InChIKeyQLZLGXXBIHEWIQ-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-fluoro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 51888649
(4-fluoro-1-benzothiophen-2-yl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51456697
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 84583540
(4-fluoro-1-benzothiophen-2-yl)-(2-phenylmorpholin-4-yl)methanone
CID 43057357
methyl 1-(4-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 51153857
2-[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 30292798
2-[2-(4-fluoro-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 154806812
2-[1-(5-ethyl-4-methylthiophene-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605779
[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144873
4-fluoro-1-benzothiophene-2-carbonyl chloride
CID 119087029
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 31482465
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 17437748

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid (CID 64604582) is 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)c2cc3c(F)cccc3s2)C1.
What is the InChIKey of 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is QLZLGXXBIHEWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-10-2-1-3-11-9(10)5-12(20-11)14(19)16-6-8(7-16)4-13(17)18/h1-3,5,8H,4,6-7H2,(H,17,18).
What are the key properties of 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 293.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64604582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).