(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid

C14H14O3S — CID 154699984

IUPAC(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid
SMILESCC1=C(c2ccc([C@@H](C)C(=O)O)cc2)SC(=O)C1
InChIInChI=1S/C14H14O3S/c1-8-7-12(15)18-13(8)11-5-3-10(4-6-11)9(2)14(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyUCLJEKUGFLLCDU-SECBINFHSA-N
MW262.33 g/mol
LogP3.27
Rot. Bonds3

About (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid

(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid (PubChem CID 154699984) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid
PubChem CID154699984
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid
SMILESCC1=C(c2ccc([C@@H](C)C(=O)O)cc2)SC(=O)C1
InChIInChI=1S/C14H14O3S/c1-8-7-12(15)18-13(8)11-5-3-10(4-6-11)9(2)14(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyUCLJEKUGFLLCDU-SECBINFHSA-N
XLogP3.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid (CID 154699984) is (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid is CC1=C(c2ccc([C@@H](C)C(=O)O)cc2)SC(=O)C1.
What is the InChIKey of (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid?
The InChIKey is UCLJEKUGFLLCDU-SECBINFHSA-N. The full InChI is InChI=1S/C14H14O3S/c1-8-7-12(15)18-13(8)11-5-3-10(4-6-11)9(2)14(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid?
(2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-methyl-2-oxo-3H-thiophen-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 154699984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).