2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile

C10H6ClN3S — CID 116833448

IUPAC2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile
SMILESN#CC(c1ncccn1)c1ccc(Cl)s1
InChIInChI=1S/C10H6ClN3S/c11-9-3-2-8(15-9)7(6-12)10-13-4-1-5-14-10/h1-5,7H
InChIKeyWSAIKBIIYLNLJI-UHFFFAOYSA-N
MW235.70 g/mol
LogP2.85
Rot. Bonds2

About 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile

2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile (PubChem CID 116833448) has the molecular formula C10H6ClN3S and a molecular weight of 235.70 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile
PubChem CID116833448
Molecular FormulaC10H6ClN3S
Molecular Weight235.70 g/mol
Exact Mass235.00
IUPAC Name2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile
SMILESN#CC(c1ncccn1)c1ccc(Cl)s1
InChIInChI=1S/C10H6ClN3S/c11-9-3-2-8(15-9)7(6-12)10-13-4-1-5-14-10/h1-5,7H
InChIKeyWSAIKBIIYLNLJI-UHFFFAOYSA-N
XLogP2.85
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile (CID 116833448) is 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile is N#CC(c1ncccn1)c1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile?
The InChIKey is WSAIKBIIYLNLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3S/c11-9-3-2-8(15-9)7(6-12)10-13-4-1-5-14-10/h1-5,7H.
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile?
2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile has a molecular weight of 235.70 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile is sourced from PubChem (CID 116833448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).