5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde

C23H19F2NO2S — CID 87473443

IUPAC5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C#Cc3cc4ccccc4s3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C23H19F2NO2S/c1-14-11-26(12-15(2)28-14)23-18(13-27)9-17(21(24)22(23)25)7-8-19-10-16-5-3-4-6-20(16)29-19/h3-6,9-10,13-15H,11-12H2,1-2H3/t14-,15+
InChIKeyZJRWXZRNWPROJZ-GASCZTMLSA-N
MW411.47 g/mol
LogP5.01
Rot. Bonds2

About 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde

5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde (PubChem CID 87473443) has the molecular formula C23H19F2NO2S and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde.

Molecular Properties

Compound Name5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
PubChem CID87473443
Molecular FormulaC23H19F2NO2S
Molecular Weight411.47 g/mol
Exact Mass411.11
IUPAC Name5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C#Cc3cc4ccccc4s3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C23H19F2NO2S/c1-14-11-26(12-15(2)28-14)23-18(13-27)9-17(21(24)22(23)25)7-8-19-10-16-5-3-4-6-20(16)29-19/h3-6,9-10,13-15H,11-12H2,1-2H3/t14-,15+
InChIKeyZJRWXZRNWPROJZ-GASCZTMLSA-N
XLogP5.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
The IUPAC name of 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde (CID 87473443) is 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde.
What is the SMILES notation for 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
The canonical SMILES for 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde is C[C@@H]1CN(c2c(C=O)cc(C#Cc3cc4ccccc4s3)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
The InChIKey is ZJRWXZRNWPROJZ-GASCZTMLSA-N. The full InChI is InChI=1S/C23H19F2NO2S/c1-14-11-26(12-15(2)28-14)23-18(13-27)9-17(21(24)22(23)25)7-8-19-10-16-5-3-4-6-20(16)29-19/h3-6,9-10,13-15H,11-12H2,1-2H3/t14-,15+.
What are the key properties of 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde?
5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde has a molecular weight of 411.47 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde is sourced from PubChem (CID 87473443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).