1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

C14H13ClN2O2S — CID 68836656

IUPAC1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCOc1cc(Cl)cc(C(=O)Cc2ccnc(SC)n2)c1
InChIInChI=1S/C14H13ClN2O2S/c1-19-12-6-9(5-10(15)7-12)13(18)8-11-3-4-16-14(17-11)20-2/h3-7H,8H2,1-2H3
InChIKeyOHYBQBYQFYPZIR-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.29
Rot. Bonds5

About 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (PubChem CID 68836656) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
PubChem CID68836656
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCOc1cc(Cl)cc(C(=O)Cc2ccnc(SC)n2)c1
InChIInChI=1S/C14H13ClN2O2S/c1-19-12-6-9(5-10(15)7-12)13(18)8-11-3-4-16-14(17-11)20-2/h3-7H,8H2,1-2H3
InChIKeyOHYBQBYQFYPZIR-UHFFFAOYSA-N
XLogP3.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (CID 68836656) is 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is COc1cc(Cl)cc(C(=O)Cc2ccnc(SC)n2)c1.
What is the InChIKey of 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The InChIKey is OHYBQBYQFYPZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-19-12-6-9(5-10(15)7-12)13(18)8-11-3-4-16-14(17-11)20-2/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone has a molecular weight of 308.79 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 68836656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).