3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid

C15H11NO3S — CID 646827

IUPAC3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSc1ccccn1
InChIInChI=1S/C15H11NO3S/c17-15(18)14-11(9-20-13-7-3-4-8-16-13)10-5-1-2-6-12(10)19-14/h1-8H,9H2,(H,17,18)
InChIKeyJDVVQJAUTRWEIF-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.82
Rot. Bonds4

About 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid

3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 646827) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID646827
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSc1ccccn1
InChIInChI=1S/C15H11NO3S/c17-15(18)14-11(9-20-13-7-3-4-8-16-13)10-5-1-2-6-12(10)19-14/h1-8H,9H2,(H,17,18)
InChIKeyJDVVQJAUTRWEIF-UHFFFAOYSA-N
XLogP3.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (CID 646827) is 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CSc1ccccn1.
What is the InChIKey of 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is JDVVQJAUTRWEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-15(18)14-11(9-20-13-7-3-4-8-16-13)10-5-1-2-6-12(10)19-14/h1-8H,9H2,(H,17,18).
What are the key properties of 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 646827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).