2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile

C16H17ClN2OS — CID 67857251

IUPAC2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile
SMILESCCCC(C#N)(CCOc1cc(Cl)cs1)c1cccnc1
InChIInChI=1S/C16H17ClN2OS/c1-2-5-16(12-18,13-4-3-7-19-10-13)6-8-20-15-9-14(17)11-21-15/h3-4,7,9-11H,2,5-6,8H2,1H3
InChIKeyDNHFLKPELRWCFO-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.83
Rot. Bonds7

About 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile

2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile (PubChem CID 67857251) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile.

Molecular Properties

Compound Name2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile
PubChem CID67857251
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile
SMILESCCCC(C#N)(CCOc1cc(Cl)cs1)c1cccnc1
InChIInChI=1S/C16H17ClN2OS/c1-2-5-16(12-18,13-4-3-7-19-10-13)6-8-20-15-9-14(17)11-21-15/h3-4,7,9-11H,2,5-6,8H2,1H3
InChIKeyDNHFLKPELRWCFO-UHFFFAOYSA-N
XLogP4.83
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile?
The IUPAC name of 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile (CID 67857251) is 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile.
What is the SMILES notation for 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile?
The canonical SMILES for 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile is CCCC(C#N)(CCOc1cc(Cl)cs1)c1cccnc1.
What is the InChIKey of 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile?
The InChIKey is DNHFLKPELRWCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-2-5-16(12-18,13-4-3-7-19-10-13)6-8-20-15-9-14(17)11-21-15/h3-4,7,9-11H,2,5-6,8H2,1H3.
What are the key properties of 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile?
2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile has a molecular weight of 320.85 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorothiophen-2-yl)oxyethyl]-2-pyridin-3-ylpentanenitrile is sourced from PubChem (CID 67857251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).