4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine

C11H8N2O2S2 — CID 134201994

IUPAC4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine
SMILESC#Cc1cc(-c2cccs2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C11H8N2O2S2/c1-3-8-7-9(10-5-4-6-16-10)13-11(12-8)17(2,14)15/h1,4-7H,2H3
InChIKeyLOENTWIDVWIVQW-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.59
Rot. Bonds2

About 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine

4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine (PubChem CID 134201994) has the molecular formula C11H8N2O2S2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine
PubChem CID134201994
Molecular FormulaC11H8N2O2S2
Molecular Weight264.33 g/mol
Exact Mass264.00
IUPAC Name4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine
SMILESC#Cc1cc(-c2cccs2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C11H8N2O2S2/c1-3-8-7-9(10-5-4-6-16-10)13-11(12-8)17(2,14)15/h1,4-7H,2H3
InChIKeyLOENTWIDVWIVQW-UHFFFAOYSA-N
XLogP1.59
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine?
The IUPAC name of 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine (CID 134201994) is 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine.
What is the SMILES notation for 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine?
The canonical SMILES for 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine is C#Cc1cc(-c2cccs2)nc(S(C)(=O)=O)n1.
What is the InChIKey of 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine?
The InChIKey is LOENTWIDVWIVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S2/c1-3-8-7-9(10-5-4-6-16-10)13-11(12-8)17(2,14)15/h1,4-7H,2H3.
What are the key properties of 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine?
4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine has a molecular weight of 264.33 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine is sourced from PubChem (CID 134201994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).