4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile

C17H15ClN2O2S — CID 143838353

IUPAC4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCc1ccc(Cl)cc1-c1c(C=O)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C17H15ClN2O2S/c1-11-2-3-12(18)8-13(11)16-14(9-19)17(23-15(16)10-21)20-4-6-22-7-5-20/h2-3,8,10H,4-7H2,1H3
InChIKeyMJKIDKQYENSCLW-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.90
Rot. Bonds3

About 4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile

4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 143838353) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID143838353
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESCc1ccc(Cl)cc1-c1c(C=O)sc(N2CCOCC2)c1C#N
InChIInChI=1S/C17H15ClN2O2S/c1-11-2-3-12(18)8-13(11)16-14(9-19)17(23-15(16)10-21)20-4-6-22-7-5-20/h2-3,8,10H,4-7H2,1H3
InChIKeyMJKIDKQYENSCLW-UHFFFAOYSA-N
XLogP3.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.90
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-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile (CID 143838353) is 4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is Cc1ccc(Cl)cc1-c1c(C=O)sc(N2CCOCC2)c1C#N.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is MJKIDKQYENSCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-11-2-3-12(18)8-13(11)16-14(9-19)17(23-15(16)10-21)20-4-6-22-7-5-20/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile?
4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 346.84 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 143838353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).