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

C16H13FN2O2S — CID 89132033

IUPAC5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(-c2cc(F)c(C=O)s2)ccc1N1CCOCC1
InChIInChI=1S/C16H13FN2O2S/c17-13-8-15(22-16(13)10-20)11-1-2-14(12(7-11)9-18)19-3-5-21-6-4-19/h1-2,7-8,10H,3-6H2
InChIKeyVSUBVBJTKUHQAX-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.07
Rot. Bonds3

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

5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile (PubChem CID 89132033) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile
PubChem CID89132033
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile
SMILESN#Cc1cc(-c2cc(F)c(C=O)s2)ccc1N1CCOCC1
InChIInChI=1S/C16H13FN2O2S/c17-13-8-15(22-16(13)10-20)11-1-2-14(12(7-11)9-18)19-3-5-21-6-4-19/h1-2,7-8,10H,3-6H2
InChIKeyVSUBVBJTKUHQAX-UHFFFAOYSA-N
XLogP3.07
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.07
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-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile?
The IUPAC name of 5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile (CID 89132033) is 5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile?
The canonical SMILES for 5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile is N#Cc1cc(-c2cc(F)c(C=O)s2)ccc1N1CCOCC1.
What is the InChIKey of 5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile?
The InChIKey is VSUBVBJTKUHQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-13-8-15(22-16(13)10-20)11-1-2-14(12(7-11)9-18)19-3-5-21-6-4-19/h1-2,7-8,10H,3-6H2.
What are the key properties of 5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile?
5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-5-formylthiophen-2-yl)-2-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 89132033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).