3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal

C11H6N2OS — CID 22630941

IUPAC3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal
SMILESO=CC#Cc1ccc(-c2cncnc2)s1
InChIInChI=1S/C11H6N2OS/c14-5-1-2-10-3-4-11(15-10)9-6-12-8-13-7-9/h3-8H
InChIKeyVJTVXPXERMXBIY-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.76
Rot. Bonds1

About 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal

3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal (PubChem CID 22630941) has the molecular formula C11H6N2OS and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal.

Molecular Properties

Compound Name3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal
PubChem CID22630941
Molecular FormulaC11H6N2OS
Molecular Weight214.25 g/mol
Exact Mass214.02
IUPAC Name3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal
SMILESO=CC#Cc1ccc(-c2cncnc2)s1
InChIInChI=1S/C11H6N2OS/c14-5-1-2-10-3-4-11(15-10)9-6-12-8-13-7-9/h3-8H
InChIKeyVJTVXPXERMXBIY-UHFFFAOYSA-N
XLogP1.76
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal?
The IUPAC name of 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal (CID 22630941) is 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal.
What is the SMILES notation for 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal?
The canonical SMILES for 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal is O=CC#Cc1ccc(-c2cncnc2)s1.
What is the InChIKey of 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal?
The InChIKey is VJTVXPXERMXBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2OS/c14-5-1-2-10-3-4-11(15-10)9-6-12-8-13-7-9/h3-8H.
What are the key properties of 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal?
3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal has a molecular weight of 214.25 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyrimidin-5-ylthiophen-2-yl)prop-2-ynal is sourced from PubChem (CID 22630941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).