2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde

C20H22N2O5S — CID 146567594

IUPAC2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESCC(O)c1ncccc1C(=O)N1CCSC[C@H]1COc1cccc(O)c1C=O
InChIInChI=1S/C20H22N2O5S/c1-13(24)19-15(4-3-7-21-19)20(26)22-8-9-28-12-14(22)11-27-18-6-2-5-17(25)16(18)10-23/h2-7,10,13-14,24-25H,8-9,11-12H2,1H3/t13?,14-/m1/s1
InChIKeyBFZNQFCBOBBDQC-ARLHGKGLSA-N
MW402.47 g/mol
LogP2.29
Rot. Bonds6

About 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde

2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (PubChem CID 146567594) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
PubChem CID146567594
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESCC(O)c1ncccc1C(=O)N1CCSC[C@H]1COc1cccc(O)c1C=O
InChIInChI=1S/C20H22N2O5S/c1-13(24)19-15(4-3-7-21-19)20(26)22-8-9-28-12-14(22)11-27-18-6-2-5-17(25)16(18)10-23/h2-7,10,13-14,24-25H,8-9,11-12H2,1H3/t13?,14-/m1/s1
InChIKeyBFZNQFCBOBBDQC-ARLHGKGLSA-N
XLogP2.29
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146616690
2-hydroxy-6-[[4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146567635
2-hydroxy-6-[[(3S)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146567715
2-hydroxy-6-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 146567658
2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-hydroxy-6-[[(3R)-4-[2-(hydroxymethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
CID 160588259
2-hydroxy-6-[2-[(3R)-4-[2-[(1S)-1-hydroxyethyl]pyridine-3-carbonyl]morpholin-3-yl]ethoxy]benzaldehyde
CID 146616678
2-hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
2-hydroxy-6-[[(3S)-4-[2-(2-hydroxypropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567615
2-[[(3R)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-[[(3S)-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-[[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]-6-hydroxybenzaldehyde;2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylic acid;[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]-[3-(hydroxymethyl)thiomorpholin-4-yl]methanone;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[(3R)-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;thiomorpholin-3-ylmethanol;hydrochloride
CID 157070466
3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde
CID 157229050
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572
2-[(3S)-3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464571

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (CID 146567594) is 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is CC(O)c1ncccc1C(=O)N1CCSC[C@H]1COc1cccc(O)c1C=O.
What is the InChIKey of 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The InChIKey is BFZNQFCBOBBDQC-ARLHGKGLSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13(24)19-15(4-3-7-21-19)20(26)22-8-9-28-12-14(22)11-27-18-6-2-5-17(25)16(18)10-23/h2-7,10,13-14,24-25H,8-9,11-12H2,1H3/t13?,14-/m1/s1.
What are the key properties of 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde has a molecular weight of 402.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[(3R)-4-[2-(1-hydroxyethyl)pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 146567594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).