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

C21H17FN2O2S — CID 88589435

IUPAC4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1Cc1cc(F)c2ccccc2c1
InChIInChI=1S/C21H17FN2O2S/c22-19-11-14(9-15-3-1-2-4-16(15)19)10-17-18(12-23)21(27-20(17)13-25)24-5-7-26-8-6-24/h1-4,9,11,13H,5-8,10H2
InChIKeyYZCIICXWPJDJFM-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.15
Rot. Bonds4

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

4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 88589435) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID88589435
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1Cc1cc(F)c2ccccc2c1
InChIInChI=1S/C21H17FN2O2S/c22-19-11-14(9-15-3-1-2-4-16(15)19)10-17-18(12-23)21(27-20(17)13-25)24-5-7-26-8-6-24/h1-4,9,11,13H,5-8,10H2
InChIKeyYZCIICXWPJDJFM-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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Related Compounds

4-Cyano-3-(4-cyano-2-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 134944189
4-cyano-3-(4-cyano-2-fluorophenyl)-N-(dimethylaminomethylidene)-5-morpholin-4-ylthiophene-2-carboxamide
CID 134944190
4-cyano-3-(2-fluorophenyl)-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide
CID 44155331
4-Cyano-3-(4-fluorophenyl)-5-morpholin-4-ylthiophene-2-carboxamide
CID 44156639
4-Cyano-3-[(3-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095544
4-Cyano-3-[(7-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095661
4-Cyano-3-[(1-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095662
4-Cyano-3-[(5-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095701
4-Cyano-3-[fluoro(naphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095810
4-Cyano-3-(3-fluoro-1-naphthalen-2-ylpropyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095815
4-Cyano-3-[(4-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095824
4-Cyano-3-[1-(6-fluoronaphthalen-2-yl)ethyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095836

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (CID 88589435) is 4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is N#Cc1c(N2CCOCC2)sc(C=O)c1Cc1cc(F)c2ccccc2c1.
What is the InChIKey of 4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is YZCIICXWPJDJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c22-19-11-14(9-15-3-1-2-4-16(15)19)10-17-18(12-23)21(27-20(17)13-25)24-5-7-26-8-6-24/h1-4,9,11,13H,5-8,10H2.
What are the key properties of 4-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
4-[(4-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-[(4-fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 88589435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).