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

C14H10NO5S- — CID 40793931

IUPAC2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
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)/p-1
InChIKeyCUODTAWCYUYGQR-UHFFFAOYSA-M
MW304.30 g/mol
LogP0.83
Rot. Bonds5

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

2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 40793931) has the molecular formula C14H10NO5S- and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID40793931
Molecular FormulaC14H10NO5S-
Molecular Weight304.30 g/mol
Exact Mass304.03
IUPAC Name2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
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)/p-1
InChIKeyCUODTAWCYUYGQR-UHFFFAOYSA-M
XLogP0.83
TPSA110.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-carboxylate?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 40793931) is 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate 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-carboxylate?
The InChIKey is CUODTAWCYUYGQR-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 40793931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).