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

C13H9NO3S — CID 16643878

IUPAC5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)no2)sc2ccccc12
InChIInChI=1S/C13H9NO3S/c1-7-8-4-2-3-5-11(8)18-12(7)10-6-9(13(15)16)14-17-10/h2-6H,1H3,(H,15,16)
InChIKeyDGVMHFAPYIFABD-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.56
Rot. Bonds2

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

5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 16643878) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID16643878
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)no2)sc2ccccc12
InChIInChI=1S/C13H9NO3S/c1-7-8-4-2-3-5-11(8)18-12(7)10-6-9(13(15)16)14-17-10/h2-6H,1H3,(H,15,16)
InChIKeyDGVMHFAPYIFABD-UHFFFAOYSA-N
XLogP3.56
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chloro-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 115110030
5-(3-methyl-1,2-benzoxazol-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117361908
5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-3-carboxylic acid
CID 91966328
5-(1-methoxynaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 176969039
5-(3-fluoro-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117315177
5-(2-hydroxy-3,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 137007313
5-(3-hydroxy-2,4-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117337523
5-(1-ethylindol-3-yl)-1,2-oxazole-3-carboxylic acid
CID 15958515
5-(2,3-dimethyl-1-benzofuran-5-yl)-1,2-oxazole-3-carboxylic acid
CID 115003560
5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 115111205
2-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 58084654
5-[2-(1-fluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117341655

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid (CID 16643878) is 5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid is Cc1c(-c2cc(C(=O)O)no2)sc2ccccc12.
What is the InChIKey of 5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is DGVMHFAPYIFABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c1-7-8-4-2-3-5-11(8)18-12(7)10-6-9(13(15)16)14-17-10/h2-6H,1H3,(H,15,16).
What are the key properties of 5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid?
5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1-benzothiophen-2-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 16643878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).