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

C21H24N2O5S — CID 146616690

IUPAC2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESC[C@H](O)Cc1ncccc1C(=O)N1CCSC[C@@H]1COc1cccc(O)c1C=O
InChIInChI=1S/C21H24N2O5S/c1-14(25)10-18-16(4-3-7-22-18)21(27)23-8-9-29-13-15(23)12-28-20-6-2-5-19(26)17(20)11-24/h2-7,11,14-15,25-26H,8-10,12-13H2,1H3/t14-,15-/m0/s1
InChIKeyZCYZEKLXMQSVBX-GJZGRUSLSA-N
MW416.50 g/mol
LogP2.16
Rot. Bonds7

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

2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (PubChem CID 146616690) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
PubChem CID146616690
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde
SMILESC[C@H](O)Cc1ncccc1C(=O)N1CCSC[C@@H]1COc1cccc(O)c1C=O
InChIInChI=1S/C21H24N2O5S/c1-14(25)10-18-16(4-3-7-22-18)21(27)23-8-9-29-13-15(23)12-28-20-6-2-5-19(26)17(20)11-24/h2-7,11,14-15,25-26H,8-10,12-13H2,1H3/t14-,15-/m0/s1
InChIKeyZCYZEKLXMQSVBX-GJZGRUSLSA-N
XLogP2.16
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.16
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-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde (CID 146616690) is 2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is C[C@H](O)Cc1ncccc1C(=O)N1CCSC[C@@H]1COc1cccc(O)c1C=O.
What is the InChIKey of 2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
The InChIKey is ZCYZEKLXMQSVBX-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14(25)10-18-16(4-3-7-22-18)21(27)23-8-9-29-13-15(23)12-28-20-6-2-5-19(26)17(20)11-24/h2-7,11,14-15,25-26H,8-10,12-13H2,1H3/t14-,15-/m0/s1.
What are the key properties of 2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde?
2-hydroxy-6-[[(3S)-4-[2-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde has a molecular weight of 416.50 g/mol, XLogP of 2.16, 7 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-[(2S)-2-hydroxypropyl]pyridine-3-carbonyl]thiomorpholin-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 146616690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).