3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid

C14H14O3S — CID 116871968

IUPAC3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2csc3ccccc23)COC1
InChIInChI=1S/C14H14O3S/c15-13(16)5-6-14(8-17-9-14)11-7-18-12-4-2-1-3-10(11)12/h1-4,7H,5-6,8-9H2,(H,15,16)
InChIKeyNOHHEDIIXDSCQY-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.03
Rot. Bonds4

About 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid

3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid (PubChem CID 116871968) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid
PubChem CID116871968
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2csc3ccccc23)COC1
InChIInChI=1S/C14H14O3S/c15-13(16)5-6-14(8-17-9-14)11-7-18-12-4-2-1-3-10(11)12/h1-4,7H,5-6,8-9H2,(H,15,16)
InChIKeyNOHHEDIIXDSCQY-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1-benzothiophen-3-yl)oxetan-3-yl]butan-1-ol
CID 116875298
[3-[(1-benzothiophen-3-ylamino)methyl]oxetan-3-yl]methanol
CID 115248843
5-(1-benzothiophen-3-ylamino)-4-hydroxypentanoic acid
CID 115122593
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
4-(1-benzothiophen-3-yl)-2,2,6,6-tetramethylpiperidin-1-ium-4-ol
CID 6984428
(3S)-3-(1-benzothiophen-3-yl)-3-hydroxypropanoic acid
CID 94550405
(E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide
CID 142271520
2-[1-(1-benzothiophen-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441740
4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
CID 115220236
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
CID 63650829

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid?
The IUPAC name of 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid (CID 116871968) is 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid is O=C(O)CCC1(c2csc3ccccc23)COC1.
What is the InChIKey of 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid?
The InChIKey is NOHHEDIIXDSCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c15-13(16)5-6-14(8-17-9-14)11-7-18-12-4-2-1-3-10(11)12/h1-4,7H,5-6,8-9H2,(H,15,16).
What are the key properties of 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid?
3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzothiophen-3-yl)oxetan-3-yl]propanoic acid is sourced from PubChem (CID 116871968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).