5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile

C16H13FN2OS — CID 89132073

IUPAC5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(-c2cc(F)c(C=O)s2)ccc1N1CCCC1
InChIInChI=1S/C16H13FN2OS/c17-13-8-15(21-16(13)10-20)11-3-4-14(12(7-11)9-18)19-5-1-2-6-19/h3-4,7-8,10H,1-2,5-6H2
InChIKeyIEHPGLISTGXBSX-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.84
Rot. Bonds3

About 5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile

5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 89132073) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile
PubChem CID89132073
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1cc(-c2cc(F)c(C=O)s2)ccc1N1CCCC1
InChIInChI=1S/C16H13FN2OS/c17-13-8-15(21-16(13)10-20)11-3-4-14(12(7-11)9-18)19-5-1-2-6-19/h3-4,7-8,10H,1-2,5-6H2
InChIKeyIEHPGLISTGXBSX-UHFFFAOYSA-N
XLogP3.84
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile (CID 89132073) is 5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile is N#Cc1cc(-c2cc(F)c(C=O)s2)ccc1N1CCCC1.
What is the InChIKey of 5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is IEHPGLISTGXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-13-8-15(21-16(13)10-20)11-3-4-14(12(7-11)9-18)19-5-1-2-6-19/h3-4,7-8,10H,1-2,5-6H2.
What are the key properties of 5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile?
5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 300.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 89132073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).