4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

C13H8FNO3S2 — CID 106920710

IUPAC4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CSc1ncco1
InChIInChI=1S/C13H8FNO3S2/c14-8-2-1-3-9-10(8)7(11(20-9)12(16)17)6-19-13-15-4-5-18-13/h1-5H,6H2,(H,16,17)
InChIKeyFORQGRTZRWVWCQ-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.02
Rot. Bonds4

About 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 106920710) has the molecular formula C13H8FNO3S2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID106920710
Molecular FormulaC13H8FNO3S2
Molecular Weight309.34 g/mol
Exact Mass308.99
IUPAC Name4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CSc1ncco1
InChIInChI=1S/C13H8FNO3S2/c14-8-2-1-3-9-10(8)7(11(20-9)12(16)17)6-19-13-15-4-5-18-13/h1-5H,6H2,(H,16,17)
InChIKeyFORQGRTZRWVWCQ-UHFFFAOYSA-N
XLogP4.02
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-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

4-Fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
CID 106920815
3-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921109
3-Fluoro-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106926042
5-Fluoro-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106926050
2-Fluoro-6-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106926054
4-Fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106926117
5-Fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106926129
3-Fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106926134
2-Fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 107119917
2-Fluoro-5-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 107881445
4-Fluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 107909001
2-(1,3-Oxazol-2-ylsulfanyl)-5-(trifluoromethyl)benzoic acid
CID 113893280

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (CID 106920710) is 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(F)c2c1CSc1ncco1.
What is the InChIKey of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is FORQGRTZRWVWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO3S2/c14-8-2-1-3-9-10(8)7(11(20-9)12(16)17)6-19-13-15-4-5-18-13/h1-5H,6H2,(H,16,17).
What are the key properties of 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 106920710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).