5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile

C16H14N2O2S — CID 89132032

IUPAC5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(-c2ccc(C=O)s2)ccc1N1CCOCC1
InChIInChI=1S/C16H14N2O2S/c17-10-13-9-12(16-4-2-14(11-19)21-16)1-3-15(13)18-5-7-20-8-6-18/h1-4,9,11H,5-8H2
InChIKeyRXUKRGVFTOSPGH-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.94
Rot. Bonds3

About 5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile

5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile (PubChem CID 89132032) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile
PubChem CID89132032
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(-c2ccc(C=O)s2)ccc1N1CCOCC1
InChIInChI=1S/C16H14N2O2S/c17-10-13-9-12(16-4-2-14(11-19)21-16)1-3-15(13)18-5-7-20-8-6-18/h1-4,9,11H,5-8H2
InChIKeyRXUKRGVFTOSPGH-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-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile?
The IUPAC name of 5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile (CID 89132032) is 5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile?
The canonical SMILES for 5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile is N#Cc1cc(-c2ccc(C=O)s2)ccc1N1CCOCC1.
What is the InChIKey of 5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile?
The InChIKey is RXUKRGVFTOSPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c17-10-13-9-12(16-4-2-14(11-19)21-16)1-3-15(13)18-5-7-20-8-6-18/h1-4,9,11H,5-8H2.
What are the key properties of 5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile?
5-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile 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-(5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 89132032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).