2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde

C20H22N2O5S — CID 146567658

IUPAC2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC1CSCCN1C(=O)c1cccnc1CCO
InChIInChI=1S/C20H22N2O5S/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-28-13-14(22)12-27-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2
InChIKeyIAYHLOOHZLWLSA-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.77
Rot. Bonds7

About 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde

2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (PubChem CID 146567658) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
PubChem CID146567658
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC1CSCCN1C(=O)c1cccnc1CCO
InChIInChI=1S/C20H22N2O5S/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-28-13-14(22)12-27-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2
InChIKeyIAYHLOOHZLWLSA-UHFFFAOYSA-N
XLogP1.77
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (CID 146567658) is 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is O=Cc1c(O)cccc1OCC1CSCCN1C(=O)c1cccnc1CCO.
What is the InChIKey of 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The InChIKey is IAYHLOOHZLWLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-28-13-14(22)12-27-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2.
What are the key properties of 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde has a molecular weight of 402.47 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 146567658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).