3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid

C13H12O4S2 — CID 175411942

IUPAC3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
SMILESO=C(O)C(Cc1cccs1)C(=O)OCc1cccs1
InChIInChI=1S/C13H12O4S2/c14-12(15)11(7-9-3-1-5-18-9)13(16)17-8-10-4-2-6-19-10/h1-6,11H,7-8H2,(H,14,15)
InChIKeyPYADXBQEJLEHLH-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.80
Rot. Bonds6

About 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid

3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid (PubChem CID 175411942) has the molecular formula C13H12O4S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
PubChem CID175411942
Molecular FormulaC13H12O4S2
Molecular Weight296.37 g/mol
Exact Mass296.02
IUPAC Name3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
SMILESO=C(O)C(Cc1cccs1)C(=O)OCc1cccs1
InChIInChI=1S/C13H12O4S2/c14-12(15)11(7-9-3-1-5-18-9)13(16)17-8-10-4-2-6-19-10/h1-6,11H,7-8H2,(H,14,15)
InChIKeyPYADXBQEJLEHLH-UHFFFAOYSA-N
XLogP2.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

thiophen-2-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 94230493
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
CID 19009734
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
benzyl 2-(thiophen-2-ylmethyl)butanoate
CID 132501737
2-phenyl-3-(thiophen-2-ylmethoxy)propanoic acid
CID 63073472
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
1-chloroethyl thiophen-2-ylmethyl carbonate
CID 19937872
2-(furan-2-ylmethyl)-3-thiophen-2-ylpropanoic acid
CID 15571614

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid?
The IUPAC name of 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid (CID 175411942) is 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid.
What is the SMILES notation for 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid?
The canonical SMILES for 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid is O=C(O)C(Cc1cccs1)C(=O)OCc1cccs1.
What is the InChIKey of 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid?
The InChIKey is PYADXBQEJLEHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S2/c14-12(15)11(7-9-3-1-5-18-9)13(16)17-8-10-4-2-6-19-10/h1-6,11H,7-8H2,(H,14,15).
What are the key properties of 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid?
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid has a molecular weight of 296.37 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid is sourced from PubChem (CID 175411942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).