3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid

C12H9NO3S — CID 117370133

IUPAC3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)SCC3)no1
InChIInChI=1S/C12H9NO3S/c14-12(15)10-6-9(13-16-10)8-2-1-7-3-4-17-11(7)5-8/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyXPJMYZJMOJDCLE-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.69
Rot. Bonds2

About 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid

3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117370133) has the molecular formula C12H9NO3S and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117370133
Molecular FormulaC12H9NO3S
Molecular Weight247.27 g/mol
Exact Mass247.03
IUPAC Name3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)SCC3)no1
InChIInChI=1S/C12H9NO3S/c14-12(15)10-6-9(13-16-10)8-2-1-7-3-4-17-11(7)5-8/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyXPJMYZJMOJDCLE-UHFFFAOYSA-N
XLogP2.69
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117433603
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(3-bromo-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117492038
3-(3-methyl-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373607
3-[4-(thian-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117467511
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1,2-oxazole-5-carboxylic acid
CID 55035014
3-pyridazin-4-yl-1,2-oxazole-5-carboxylic acid
CID 59438307
3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid
CID 117498666
3-(3-methyl-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373604
3-(3-chloro-2H-indazol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117413920
3-[4-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461861

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid (CID 117370133) is 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)SCC3)no1.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is XPJMYZJMOJDCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c14-12(15)10-6-9(13-16-10)8-2-1-7-3-4-17-11(7)5-8/h1-2,5-6H,3-4H2,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid?
3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 247.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-6-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117370133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).