2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone

C12H12N2OS2 — CID 22322074

IUPAC2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone
SMILESCSc1nccc(CC(=O)c2sccc2C)n1
InChIInChI=1S/C12H12N2OS2/c1-8-4-6-17-11(8)10(15)7-9-3-5-13-12(14-9)16-2/h3-6H,7H2,1-2H3
InChIKeyJRIDYGGEAPQINV-UHFFFAOYSA-N
MW264.38 g/mol
LogP2.99
Rot. Bonds4

About 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone

2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone (PubChem CID 22322074) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone
PubChem CID22322074
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone
SMILESCSc1nccc(CC(=O)c2sccc2C)n1
InChIInChI=1S/C12H12N2OS2/c1-8-4-6-17-11(8)10(15)7-9-3-5-13-12(14-9)16-2/h3-6H,7H2,1-2H3
InChIKeyJRIDYGGEAPQINV-UHFFFAOYSA-N
XLogP2.99
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methylpyrimidin-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 2361974
{1-[(2-Amino-5-pyrimidinyl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone
CID 16190681
5-(2-Amino-pyrimidin-4-yl)-2-phenyl-thiophene-3-carboxamide
CID 24809936
4-((5-Oxo-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)amino)thiophene-2-carbonitrile
CID 145998284
1-{2-[(3,3-dimethyl-2-oxobutyl)thio]pyrimidin-4-yl}-6,6-dimethyl-3-(methylthio)-6,7-dihydro-2-benzo[c]thiophen-4(5H)-one
CID 2820399
2-Quinazolin-4-ylsulfanyl-1-thiophen-2-ylethanone
CID 4882470
S-pyrimidin-2-yl 5-phenylthiophene-2-carbothioate
CID 168282660
3-{[4-(2-Thienyl)-2-pyrimidinyl]sulfanyl}-2,4-pentanedione
CID 1481663
2-Methylthio-4-(3-thienyl)pyrimidine
CID 2820656
(3-Methyl-2-thienyl)(1-{[2-(methylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)methanone
CID 16191343
1-(5-Bromothiophen-2-yl)-2-((4-methylpyrimidin-2-yl)thio)ethan-1-one
CID 2350208
4-methyl-N-[4-(2-thienyl)-2-pyrimidinyl]benzenecarboxamide
CID 3698321

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone (CID 22322074) is 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone is CSc1nccc(CC(=O)c2sccc2C)n1.
What is the InChIKey of 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone?
The InChIKey is JRIDYGGEAPQINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-8-4-6-17-11(8)10(15)7-9-3-5-13-12(14-9)16-2/h3-6H,7H2,1-2H3.
What are the key properties of 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone?
2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone has a molecular weight of 264.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 22322074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).