methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate

C17H18O3S — CID 135337035

IUPACmethyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccccc1-c1ccc(C(C)=O)s1
InChIInChI=1S/C17H18O3S/c1-11(18)14-9-10-15(21-14)12-7-5-6-8-13(12)17(2,3)16(19)20-4/h5-10H,1-4H3
InChIKeyIJLJMVPUPOOZDY-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.07
Rot. Bonds4

About methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate

methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate (PubChem CID 135337035) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate
PubChem CID135337035
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccccc1-c1ccc(C(C)=O)s1
InChIInChI=1S/C17H18O3S/c1-11(18)14-9-10-15(21-14)12-7-5-6-8-13(12)17(2,3)16(19)20-4/h5-10H,1-4H3
InChIKeyIJLJMVPUPOOZDY-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate (CID 135337035) is methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccccc1-c1ccc(C(C)=O)s1.
What is the InChIKey of methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate?
The InChIKey is IJLJMVPUPOOZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-11(18)14-9-10-15(21-14)12-7-5-6-8-13(12)17(2,3)16(19)20-4/h5-10H,1-4H3.
What are the key properties of methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate?
methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate has a molecular weight of 302.40 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-acetylthiophen-2-yl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 135337035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).