2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C14H11NO5S — CID 15942983

IUPAC2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11NO5S/c16-10-4-3-8(6-11(10)17)12(18)7-21-13-9(14(19)20)2-1-5-15-13/h1-6,16-17H,7H2,(H,19,20)
InChIKeyCUODTAWCYUYGQR-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 15942983) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID15942983
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11NO5S/c16-10-4-3-8(6-11(10)17)12(18)7-21-13-9(14(19)20)2-1-5-15-13/h1-6,16-17H,7H2,(H,19,20)
InChIKeyCUODTAWCYUYGQR-UHFFFAOYSA-N
XLogP2.17
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 15942983) is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is CUODTAWCYUYGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c16-10-4-3-8(6-11(10)17)12(18)7-21-13-9(14(19)20)2-1-5-15-13/h1-6,16-17H,7H2,(H,19,20).
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 15942983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).