2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine

C15H11ClN2S2 — CID 2807385

IUPAC2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine
SMILESCSc1cc(-c2cccs2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClN2S2/c1-19-14-9-12(13-3-2-8-20-13)17-15(18-14)10-4-6-11(16)7-5-10/h2-9H,1H3
InChIKeyAOSMGIIZPWMJSZ-UHFFFAOYSA-N
MW318.85 g/mol
LogP5.25
Rot. Bonds3

About 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine

2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine (PubChem CID 2807385) has the molecular formula C15H11ClN2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine
PubChem CID2807385
Molecular FormulaC15H11ClN2S2
Molecular Weight318.85 g/mol
Exact Mass318.01
IUPAC Name2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine
SMILESCSc1cc(-c2cccs2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H11ClN2S2/c1-19-14-9-12(13-3-2-8-20-13)17-15(18-14)10-4-6-11(16)7-5-10/h2-9H,1H3
InChIKeyAOSMGIIZPWMJSZ-UHFFFAOYSA-N
XLogP5.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.85
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine (CID 2807385) is 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine is CSc1cc(-c2cccs2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine?
The InChIKey is AOSMGIIZPWMJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2S2/c1-19-14-9-12(13-3-2-8-20-13)17-15(18-14)10-4-6-11(16)7-5-10/h2-9H,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine?
2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine has a molecular weight of 318.85 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methylsulfanyl-6-thiophen-2-ylpyrimidine is sourced from PubChem (CID 2807385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).