4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile

C16H12N4S2 — CID 141045652

IUPAC4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2ccccn2)nc(-c2cccs2)c1C#N
InChIInChI=1S/C16H12N4S2/c1-2-21-16-11(10-17)14(13-7-5-9-22-13)19-15(20-16)12-6-3-4-8-18-12/h3-9H,2H2,1H3
InChIKeyMTNHQXSJVIQUMG-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.25
Rot. Bonds4

About 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile

4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 141045652) has the molecular formula C16H12N4S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID141045652
Molecular FormulaC16H12N4S2
Molecular Weight324.43 g/mol
Exact Mass324.05
IUPAC Name4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2ccccn2)nc(-c2cccs2)c1C#N
InChIInChI=1S/C16H12N4S2/c1-2-21-16-11(10-17)14(13-7-5-9-22-13)19-15(20-16)12-6-3-4-8-18-12/h3-9H,2H2,1H3
InChIKeyMTNHQXSJVIQUMG-UHFFFAOYSA-N
XLogP4.25
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 141045652) is 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile is CCSc1nc(-c2ccccn2)nc(-c2cccs2)c1C#N.
What is the InChIKey of 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is MTNHQXSJVIQUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S2/c1-2-21-16-11(10-17)14(13-7-5-9-22-13)19-15(20-16)12-6-3-4-8-18-12/h3-9H,2H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 324.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-pyridin-2-yl-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 141045652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).