4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile

C11H8ClN3S2 — CID 507173

IUPAC4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCSc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C11H8ClN3S2/c1-2-16-11-14-9(8-4-3-5-17-8)7(6-13)10(12)15-11/h3-5H,2H2,1H3
InChIKeyNBKHFOZUSBMXJY-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.84
Rot. Bonds3

About 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile

4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 507173) has the molecular formula C11H8ClN3S2 and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID507173
Molecular FormulaC11H8ClN3S2
Molecular Weight281.79 g/mol
Exact Mass280.98
IUPAC Name4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESCCSc1nc(Cl)c(C#N)c(-c2cccs2)n1
InChIInChI=1S/C11H8ClN3S2/c1-2-16-11-14-9(8-4-3-5-17-8)7(6-13)10(12)15-11/h3-5H,2H2,1H3
InChIKeyNBKHFOZUSBMXJY-UHFFFAOYSA-N
XLogP3.84
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 507173) is 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is CCSc1nc(Cl)c(C#N)c(-c2cccs2)n1.
What is the InChIKey of 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is NBKHFOZUSBMXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S2/c1-2-16-11-14-9(8-4-3-5-17-8)7(6-13)10(12)15-11/h3-5H,2H2,1H3.
What are the key properties of 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile?
4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 281.79 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 507173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).