4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

C14H10FNO3S2 — CID 106920815

IUPAC4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1coc(SCc2c(C(=O)O)sc3cccc(F)c23)n1
InChIInChI=1S/C14H10FNO3S2/c1-7-5-19-14(16-7)20-6-8-11-9(15)3-2-4-10(11)21-12(8)13(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyPOABSUDKLLFBPY-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.33
Rot. Bonds4

About 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid

4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 106920815) has the molecular formula C14H10FNO3S2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID106920815
Molecular FormulaC14H10FNO3S2
Molecular Weight323.37 g/mol
Exact Mass323.01
IUPAC Name4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1coc(SCc2c(C(=O)O)sc3cccc(F)c23)n1
InChIInChI=1S/C14H10FNO3S2/c1-7-5-19-14(16-7)20-6-8-11-9(15)3-2-4-10(11)21-12(8)13(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyPOABSUDKLLFBPY-UHFFFAOYSA-N
XLogP4.33
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

4-Fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 106920710
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 106921126
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921176
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926072
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926080
2-Fluoro-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926085
4-Fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106926149
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106926164
2-Fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 107119918
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 107909002
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 113893997
2-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 114012307

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid (CID 106920815) is 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is Cc1coc(SCc2c(C(=O)O)sc3cccc(F)c23)n1.
What is the InChIKey of 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is POABSUDKLLFBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO3S2/c1-7-5-19-14(16-7)20-6-8-11-9(15)3-2-4-10(11)21-12(8)13(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 106920815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).