ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate

C15H16N2O2S — CID 3606210

IUPACethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C15H16N2O2S/c1-3-19-14(18)11(2)20-15-16-9-13(10-17-15)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
InChIKeyKIZFKJLWMUKRQQ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.19
Rot. Bonds5

About ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate

ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 3606210) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID3606210
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Nameethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C15H16N2O2S/c1-3-19-14(18)11(2)20-15-16-9-13(10-17-15)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
InChIKeyKIZFKJLWMUKRQQ-UHFFFAOYSA-N
XLogP3.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate (CID 3606210) is ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate is CCOC(=O)C(C)Sc1ncc(-c2ccccc2)cn1.
What is the InChIKey of ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is KIZFKJLWMUKRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-19-14(18)11(2)20-15-16-9-13(10-17-15)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate?
ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 288.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-phenylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 3606210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).