4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile

C22H19FN2O2S — CID 88587784

IUPAC4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCC(c1ccc2cc(F)ccc2c1)c1c(C=O)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C22H19FN2O2S/c1-14(15-2-3-17-11-18(23)5-4-16(17)10-15)21-19(12-24)22(28-20(21)13-26)25-6-8-27-9-7-25/h2-5,10-11,13-14H,6-9H2,1H3
InChIKeyHVGINEQUPMNLOD-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.71
Rot. Bonds4

About 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile

4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 88587784) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID88587784
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCC(c1ccc2cc(F)ccc2c1)c1c(C=O)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C22H19FN2O2S/c1-14(15-2-3-17-11-18(23)5-4-16(17)10-15)21-19(12-24)22(28-20(21)13-26)25-6-8-27-9-7-25/h2-5,10-11,13-14H,6-9H2,1H3
InChIKeyHVGINEQUPMNLOD-UHFFFAOYSA-N
XLogP4.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (CID 88587784) is 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is CC(c1ccc2cc(F)ccc2c1)c1c(C=O)sc(N2CCOCC2)c1C#N.
What is the InChIKey of 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is HVGINEQUPMNLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-14(15-2-3-17-11-18(23)5-4-16(17)10-15)21-19(12-24)22(28-20(21)13-26)25-6-8-27-9-7-25/h2-5,10-11,13-14H,6-9H2,1H3.
What are the key properties of 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 394.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 88587784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).