5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile

C16H14N2O2S — CID 89127254

IUPAC5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1-c1ccccc1
InChIInChI=1S/C16H14N2O2S/c17-10-13-15(12-4-2-1-3-5-12)14(11-19)21-16(13)18-6-8-20-9-7-18/h1-5,11H,6-9H2
InChIKeyBQIFPTGFKXXPFZ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.94
Rot. Bonds3

About 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile

5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile (PubChem CID 89127254) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile
PubChem CID89127254
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(N2CCOCC2)sc(C=O)c1-c1ccccc1
InChIInChI=1S/C16H14N2O2S/c17-10-13-15(12-4-2-1-3-5-12)14(11-19)21-16(13)18-6-8-20-9-7-18/h1-5,11H,6-9H2
InChIKeyBQIFPTGFKXXPFZ-UHFFFAOYSA-N
XLogP2.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.94
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 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile (CID 89127254) is 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile is N#Cc1c(N2CCOCC2)sc(C=O)c1-c1ccccc1.
What is the InChIKey of 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile?
The InChIKey is BQIFPTGFKXXPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c17-10-13-15(12-4-2-1-3-5-12)14(11-19)21-16(13)18-6-8-20-9-7-18/h1-5,11H,6-9H2.
What are the key properties of 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile?
5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile has a molecular weight of 298.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 89127254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).