2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde

C19H18FNO2S — CID 86646530

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde
SMILESC[C@@H]1CN(c2c(F)cc(C#Cc3cccs3)cc2C=O)C[C@H](C)O1
InChIInChI=1S/C19H18FNO2S/c1-13-10-21(11-14(2)23-13)19-16(12-22)8-15(9-18(19)20)5-6-17-4-3-7-24-17/h3-4,7-9,12-14H,10-11H2,1-2H3/t13-,14+
InChIKeyUMXXXOOWZBJRGQ-OKILXGFUSA-N
MW343.42 g/mol
LogP3.71
Rot. Bonds2

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde (PubChem CID 86646530) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde
PubChem CID86646530
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde
SMILESC[C@@H]1CN(c2c(F)cc(C#Cc3cccs3)cc2C=O)C[C@H](C)O1
InChIInChI=1S/C19H18FNO2S/c1-13-10-21(11-14(2)23-13)19-16(12-22)8-15(9-18(19)20)5-6-17-4-3-7-24-17/h3-4,7-9,12-14H,10-11H2,1-2H3/t13-,14+
InChIKeyUMXXXOOWZBJRGQ-OKILXGFUSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
CID 87473443
4-(2,6-dimethylmorpholin-4-yl)-3-formylbenzonitrile
CID 18455597
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde
CID 87772207
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
CID 91334167
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
CID 86646500
2-(2,6-dimethylmorpholin-4-yl)-4-fluoro-5-(2-trimethylsilylethynyl)benzaldehyde
CID 91348202
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde
CID 87369152
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde
CID 86646511
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
CID 91525109
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
CID 87368817
2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
CID 18455608
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde
CID 90755404

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde (CID 86646530) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde is C[C@@H]1CN(c2c(F)cc(C#Cc3cccs3)cc2C=O)C[C@H](C)O1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde?
The InChIKey is UMXXXOOWZBJRGQ-OKILXGFUSA-N. The full InChI is InChI=1S/C19H18FNO2S/c1-13-10-21(11-14(2)23-13)19-16(12-22)8-15(9-18(19)20)5-6-17-4-3-7-24-17/h3-4,7-9,12-14H,10-11H2,1-2H3/t13-,14+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde has a molecular weight of 343.42 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde is sourced from PubChem (CID 86646530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).