2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone

C16H16N2O2S — CID 22321944

IUPAC2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1cccc(C(=O)Cc2ccnc(SC)n2)c1
InChIInChI=1S/C16H16N2O2S/c1-3-9-20-14-6-4-5-12(10-14)15(19)11-13-7-8-17-16(18-13)21-2/h3-8,10H,1,9,11H2,2H3
InChIKeyKDQVAFCMIUKIKE-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.19
Rot. Bonds7

About 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone

2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone (PubChem CID 22321944) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone
PubChem CID22321944
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1cccc(C(=O)Cc2ccnc(SC)n2)c1
InChIInChI=1S/C16H16N2O2S/c1-3-9-20-14-6-4-5-12(10-14)15(19)11-13-7-8-17-16(18-13)21-2/h3-8,10H,1,9,11H2,2H3
InChIKeyKDQVAFCMIUKIKE-UHFFFAOYSA-N
XLogP3.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone?
The IUPAC name of 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone (CID 22321944) is 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone.
What is the SMILES notation for 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone?
The canonical SMILES for 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone is C=CCOc1cccc(C(=O)Cc2ccnc(SC)n2)c1.
What is the InChIKey of 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone?
The InChIKey is KDQVAFCMIUKIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-9-20-14-6-4-5-12(10-14)15(19)11-13-7-8-17-16(18-13)21-2/h3-8,10H,1,9,11H2,2H3.
What are the key properties of 2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone?
2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone has a molecular weight of 300.38 g/mol, XLogP of 3.19, 7 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-prop-2-enoxyphenyl)ethanone is sourced from PubChem (CID 22321944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).