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

C21H17FN2O2S — CID 88587776

IUPAC4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C21H17FN2O2S/c22-17-4-3-15-9-14(1-2-16(15)11-17)10-18-19(12-23)21(27-20(18)13-25)24-5-7-26-8-6-24/h1-4,9,11,13H,5-8,10H2
InChIKeyUEARQFLPYGAMHL-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.15
Rot. Bonds4

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

4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 88587776) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID88587776
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C21H17FN2O2S/c22-17-4-3-15-9-14(1-2-16(15)11-17)10-18-19(12-23)21(27-20(18)13-25)24-5-7-26-8-6-24/h1-4,9,11,13H,5-8,10H2
InChIKeyUEARQFLPYGAMHL-UHFFFAOYSA-N
XLogP4.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.15
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-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (CID 88587776) is 4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is N#Cc1c(N2CCOCC2)sc(C=O)c1Cc1ccc2cc(F)ccc2c1.
What is the InChIKey of 4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is UEARQFLPYGAMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c22-17-4-3-15-9-14(1-2-16(15)11-17)10-18-19(12-23)21(27-20(18)13-25)24-5-7-26-8-6-24/h1-4,9,11,13H,5-8,10H2.
What are the key properties of 4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 380.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 88587776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).