4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine

C14H11NO2S — CID 126725859

IUPAC4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine
SMILESCc1cc(C#Cc2scc3c2OCCO3)ccn1
InChIInChI=1S/C14H11NO2S/c1-10-8-11(4-5-15-10)2-3-13-14-12(9-18-13)16-6-7-17-14/h4-5,8-9H,6-7H2,1H3
InChIKeyQTUAZQUHWULPSR-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.62
Rot. Bonds

About 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine

4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine (PubChem CID 126725859) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine.

Molecular Properties

Compound Name4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine
PubChem CID126725859
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine
SMILESCc1cc(C#Cc2scc3c2OCCO3)ccn1
InChIInChI=1S/C14H11NO2S/c1-10-8-11(4-5-15-10)2-3-13-14-12(9-18-13)16-6-7-17-14/h4-5,8-9H,6-7H2,1H3
InChIKeyQTUAZQUHWULPSR-UHFFFAOYSA-N
XLogP2.62
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine?
The IUPAC name of 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine (CID 126725859) is 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine.
What is the SMILES notation for 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine?
The canonical SMILES for 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine is Cc1cc(C#Cc2scc3c2OCCO3)ccn1.
What is the InChIKey of 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine?
The InChIKey is QTUAZQUHWULPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-10-8-11(4-5-15-10)2-3-13-14-12(9-18-13)16-6-7-17-14/h4-5,8-9H,6-7H2,1H3.
What are the key properties of 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine?
4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine has a molecular weight of 257.31 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine is sourced from PubChem (CID 126725859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).