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

C19H20N2O5S — CID 146567715

IUPAC2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OC[C@H]1CSCCN1C(=O)c1cccnc1CO
InChIInChI=1S/C19H20N2O5S/c22-9-15-17(24)4-1-5-18(15)26-11-13-12-27-8-7-21(13)19(25)14-3-2-6-20-16(14)10-23/h1-6,9,13,23-24H,7-8,10-12H2/t13-/m0/s1
InChIKeyXLGKOWZAQBVZFR-ZDUSSCGKSA-N
MW388.45 g/mol
LogP1.73
Rot. Bonds6

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

2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (PubChem CID 146567715) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
PubChem CID146567715
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OC[C@H]1CSCCN1C(=O)c1cccnc1CO
InChIInChI=1S/C19H20N2O5S/c22-9-15-17(24)4-1-5-18(15)26-11-13-12-27-8-7-21(13)19(25)14-3-2-6-20-16(14)10-23/h1-6,9,13,23-24H,7-8,10-12H2/t13-/m0/s1
InChIKeyXLGKOWZAQBVZFR-ZDUSSCGKSA-N
XLogP1.73
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.73
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-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (CID 146567715) is 2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is O=Cc1c(O)cccc1OC[C@H]1CSCCN1C(=O)c1cccnc1CO.
What is the InChIKey of 2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The InChIKey is XLGKOWZAQBVZFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-9-15-17(24)4-1-5-18(15)26-11-13-12-27-8-7-21(13)19(25)14-3-2-6-20-16(14)10-23/h1-6,9,13,23-24H,7-8,10-12H2/t13-/m0/s1.
What are the key properties of 2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde has a molecular weight of 388.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 146567715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).