4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid

C15H13NO3S — CID 79554136

IUPAC4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCC2COc3ccccc32)ccn1
InChIInChI=1S/C15H13NO3S/c17-15(18)13-7-11(5-6-16-13)20-9-10-8-19-14-4-2-1-3-12(10)14/h1-7,10H,8-9H2,(H,17,18)
InChIKeyMPUCWQJGRVXYAW-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.05
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid

4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid (PubChem CID 79554136) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid
PubChem CID79554136
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(SCC2COc3ccccc32)ccn1
InChIInChI=1S/C15H13NO3S/c17-15(18)13-7-11(5-6-16-13)20-9-10-8-19-14-4-2-1-3-12(10)14/h1-7,10H,8-9H2,(H,17,18)
InChIKeyMPUCWQJGRVXYAW-UHFFFAOYSA-N
XLogP3.05
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)phenyl]ethanone
CID 79229444
2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridin-3-amine
CID 79229787
2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-5-methylbenzoic acid
CID 79218339
4-[(4-methylmorpholin-2-yl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554802
2-chloro-5-(2,3-dihydro-1-benzofuran-3-ylmethoxy)benzoic acid
CID 106500778
4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]sulfanylpyridine-2-carboxylic acid
CID 79554540
1-[2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-4-fluorophenyl]ethanone
CID 79218922
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
CID 81008371
4-[2-(oxolan-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 79554128
2-(2,3-dihydro-1-benzofuran-3-yl)-N-pyridin-2-ylacetamide
CID 110753861
2-chloro-6-(2,3-dihydro-1-benzofuran-3-ylmethoxy)benzoic acid
CID 114320330

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid (CID 79554136) is 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid is O=C(O)c1cc(SCC2COc3ccccc32)ccn1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid?
The InChIKey is MPUCWQJGRVXYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-15(18)13-7-11(5-6-16-13)20-9-10-8-19-14-4-2-1-3-12(10)14/h1-7,10H,8-9H2,(H,17,18).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid?
4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 79554136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).