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

C15H10FNO2S2 — CID 43244447

IUPAC4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CSc1ccccn1
InChIInChI=1S/C15H10FNO2S2/c16-10-4-3-5-11-13(10)9(14(21-11)15(18)19)8-20-12-6-1-2-7-17-12/h1-7H,8H2,(H,18,19)
InChIKeyFFWVVNTYKJRZRV-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.43
Rot. Bonds4

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

4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 43244447) has the molecular formula C15H10FNO2S2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID43244447
Molecular FormulaC15H10FNO2S2
Molecular Weight319.38 g/mol
Exact Mass319.01
IUPAC Name4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CSc1ccccn1
InChIInChI=1S/C15H10FNO2S2/c16-10-4-3-5-11-13(10)9(14(21-11)15(18)19)8-20-12-6-1-2-7-17-12/h1-7H,8H2,(H,18,19)
InChIKeyFFWVVNTYKJRZRV-UHFFFAOYSA-N
XLogP4.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (CID 43244447) is 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(F)c2c1CSc1ccccn1.
What is the InChIKey of 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is FFWVVNTYKJRZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2S2/c16-10-4-3-5-11-13(10)9(14(21-11)15(18)19)8-20-12-6-1-2-7-17-12/h1-7H,8H2,(H,18,19).
What are the key properties of 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(pyridin-2-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43244447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).