5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid

C13H9NO4S — CID 117439956

IUPAC5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)no2)c2ccsc12
InChIInChI=1S/C13H9NO4S/c1-17-10-3-2-7(8-4-5-19-12(8)10)11-6-9(13(15)16)14-18-11/h2-6H,1H3,(H,15,16)
InChIKeyRKYVJBYKLPMRKO-UHFFFAOYSA-N
MW275.29 g/mol
LogP3.26
Rot. Bonds3

About 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid

5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117439956) has the molecular formula C13H9NO4S and a molecular weight of 275.29 g/mol. Its IUPAC name is 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117439956
Molecular FormulaC13H9NO4S
Molecular Weight275.29 g/mol
Exact Mass275.03
IUPAC Name5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)no2)c2ccsc12
InChIInChI=1S/C13H9NO4S/c1-17-10-3-2-7(8-4-5-19-12(8)10)11-6-9(13(15)16)14-18-11/h2-6H,1H3,(H,15,16)
InChIKeyRKYVJBYKLPMRKO-UHFFFAOYSA-N
XLogP3.26
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(7-methoxy-1-methylindol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117433252
5-(1-methoxynaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 176969039
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916
5-(4-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117345967
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909
5-(5-tert-butyl-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 93189808
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136928752
5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 82631175
5-[2-fluoro-4-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117451195
5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117470400
5-(2,6-dimethoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117411985
5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422565

Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid (CID 117439956) is 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)no2)c2ccsc12.
What is the InChIKey of 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is RKYVJBYKLPMRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4S/c1-17-10-3-2-7(8-4-5-19-12(8)10)11-6-9(13(15)16)14-18-11/h2-6H,1H3,(H,15,16).
What are the key properties of 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid?
5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-1-benzothiophen-4-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117439956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).