4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile

C21H16F2N2O2S — CID 88587771

IUPAC4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C21H16F2N2O2S/c22-21(23,16-6-5-14-3-1-2-4-15(14)11-16)19-17(12-24)20(28-18(19)13-26)25-7-9-27-10-8-25/h1-6,11,13H,7-10H2
InChIKeyOIYLZHAXPSXBHQ-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.56
Rot. Bonds4

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

4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 88587771) has the molecular formula C21H16F2N2O2S and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID88587771
Molecular FormulaC21H16F2N2O2S
Molecular Weight398.43 g/mol
Exact Mass398.09
IUPAC Name4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C21H16F2N2O2S/c22-21(23,16-6-5-14-3-1-2-4-15(14)11-16)19-17(12-24)20(28-18(19)13-26)25-7-9-27-10-8-25/h1-6,11,13H,7-10H2
InChIKeyOIYLZHAXPSXBHQ-UHFFFAOYSA-N
XLogP4.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.56
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-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (CID 88587771) is 4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is N#Cc1c(N2CCOCC2)sc(C=O)c1C(F)(F)c1ccc2ccccc2c1.
What is the InChIKey of 4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is OIYLZHAXPSXBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2S/c22-21(23,16-6-5-14-3-1-2-4-15(14)11-16)19-17(12-24)20(28-18(19)13-26)25-7-9-27-10-8-25/h1-6,11,13H,7-10H2.
What are the key properties of 4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 398.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 88587771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).