3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid

C16H16O2S — CID 89272521

IUPAC3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid
SMILESC=Cc1ccc(C(c2ccccc2)C(C)C(=O)O)s1
InChIInChI=1S/C16H16O2S/c1-3-13-9-10-14(19-13)15(11(2)16(17)18)12-7-5-4-6-8-12/h3-11,15H,1H2,2H3,(H,17,18)
InChIKeyNDSYGBHURLZLTC-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.24
Rot. Bonds5

About 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid

3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid (PubChem CID 89272521) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid
PubChem CID89272521
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid
SMILESC=Cc1ccc(C(c2ccccc2)C(C)C(=O)O)s1
InChIInChI=1S/C16H16O2S/c1-3-13-9-10-14(19-13)15(11(2)16(17)18)12-7-5-4-6-8-12/h3-11,15H,1H2,2H3,(H,17,18)
InChIKeyNDSYGBHURLZLTC-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid (CID 89272521) is 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid is C=Cc1ccc(C(c2ccccc2)C(C)C(=O)O)s1.
What is the InChIKey of 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid?
The InChIKey is NDSYGBHURLZLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-3-13-9-10-14(19-13)15(11(2)16(17)18)12-7-5-4-6-8-12/h3-11,15H,1H2,2H3,(H,17,18).
What are the key properties of 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid?
3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethenylthiophen-2-yl)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 89272521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).