1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile

C13H8N4S — CID 3555442

IUPAC1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C13H8N4S/c14-9-10-3-1-7-17(10)13-15-6-5-11(16-13)12-4-2-8-18-12/h1-8H
InChIKeyKCSQDLWGFXTURN-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.87
Rot. Bonds2

About 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile

1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile (PubChem CID 3555442) has the molecular formula C13H8N4S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile
PubChem CID3555442
Molecular FormulaC13H8N4S
Molecular Weight252.30 g/mol
Exact Mass252.05
IUPAC Name1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1nccc(-c2cccs2)n1
InChIInChI=1S/C13H8N4S/c14-9-10-3-1-7-17(10)13-15-6-5-11(16-13)12-4-2-8-18-12/h1-8H
InChIKeyKCSQDLWGFXTURN-UHFFFAOYSA-N
XLogP2.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile (CID 3555442) is 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile is N#Cc1cccn1-c1nccc(-c2cccs2)n1.
What is the InChIKey of 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile?
The InChIKey is KCSQDLWGFXTURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S/c14-9-10-3-1-7-17(10)13-15-6-5-11(16-13)12-4-2-8-18-12/h1-8H.
What are the key properties of 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile?
1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile has a molecular weight of 252.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 3555442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).