methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate

C18H16N2O3S — CID 2767750

IUPACmethyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C18H16N2O3S/c1-12(18(21)22-2)23-14-7-5-13(6-8-14)17-19-10-9-15(20-17)16-4-3-11-24-16/h3-12H,1-2H3
InChIKeySXBMQWSOGAWBQE-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.81
Rot. Bonds5

About methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate

methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate (PubChem CID 2767750) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate
PubChem CID2767750
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C18H16N2O3S/c1-12(18(21)22-2)23-14-7-5-13(6-8-14)17-19-10-9-15(20-17)16-4-3-11-24-16/h3-12H,1-2H3
InChIKeySXBMQWSOGAWBQE-UHFFFAOYSA-N
XLogP3.81
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate?
The IUPAC name of methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate (CID 2767750) is methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate is COC(=O)C(C)Oc1ccc(-c2nccc(-c3cccs3)n2)cc1.
What is the InChIKey of methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate?
The InChIKey is SXBMQWSOGAWBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12(18(21)22-2)23-14-7-5-13(6-8-14)17-19-10-9-15(20-17)16-4-3-11-24-16/h3-12H,1-2H3.
What are the key properties of methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate?
methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate has a molecular weight of 340.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]propanoate is sourced from PubChem (CID 2767750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).