1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

C11H9ClN2OS2 — CID 67257923

IUPAC1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(CC(=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C11H9ClN2OS2/c1-16-11-13-5-4-7(14-11)6-8(15)9-2-3-10(12)17-9/h2-5H,6H2,1H3
InChIKeyOJAVZLDCOQNDSH-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.34
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (PubChem CID 67257923) has the molecular formula C11H9ClN2OS2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
PubChem CID67257923
Molecular FormulaC11H9ClN2OS2
Molecular Weight284.79 g/mol
Exact Mass283.98
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(CC(=O)c2ccc(Cl)s2)n1
InChIInChI=1S/C11H9ClN2OS2/c1-16-11-13-5-4-7(14-11)6-8(15)9-2-3-10(12)17-9/h2-5H,6H2,1H3
InChIKeyOJAVZLDCOQNDSH-UHFFFAOYSA-N
XLogP3.34
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (CID 67257923) is 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is CSc1nccc(CC(=O)c2ccc(Cl)s2)n1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The InChIKey is OJAVZLDCOQNDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS2/c1-16-11-13-5-4-7(14-11)6-8(15)9-2-3-10(12)17-9/h2-5H,6H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone has a molecular weight of 284.79 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 67257923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).