4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile

C23H21FN2O2S — CID 88587786

IUPAC4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1C(CCF)c1ccc2ccccc2c1
InChIInChI=1S/C23H21FN2O2S/c24-8-7-19(18-6-5-16-3-1-2-4-17(16)13-18)22-20(14-25)23(29-21(22)15-27)26-9-11-28-12-10-26/h1-6,13,15,19H,7-12H2
InChIKeyCDZIGVHRMTWFSU-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.91
Rot. Bonds6

About 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile

4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 88587786) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID88587786
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1C(CCF)c1ccc2ccccc2c1
InChIInChI=1S/C23H21FN2O2S/c24-8-7-19(18-6-5-16-3-1-2-4-17(16)13-18)22-20(14-25)23(29-21(22)15-27)26-9-11-28-12-10-26/h1-6,13,15,19H,7-12H2
InChIKeyCDZIGVHRMTWFSU-UHFFFAOYSA-N
XLogP4.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (CID 88587786) is 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is N#Cc1c(N2CCOCC2)sc(C=O)c1C(CCF)c1ccc2ccccc2c1.
What is the InChIKey of 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is CDZIGVHRMTWFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c24-8-7-19(18-6-5-16-3-1-2-4-17(16)13-18)22-20(14-25)23(29-21(22)15-27)26-9-11-28-12-10-26/h1-6,13,15,19H,7-12H2.
What are the key properties of 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 408.50 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 88587786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).