2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid

C9H8O5S — CID 6611424

IUPAC2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid
SMILESO=C(CC(C(=O)O)C(=O)O)c1ccsc1
InChIInChI=1S/C9H8O5S/c10-7(5-1-2-15-4-5)3-6(8(11)12)9(13)14/h1-2,4,6H,3H2,(H,11,12)(H,13,14)
InChIKeyJWRZXZNPVJGTLM-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.11
Rot. Bonds5

About 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid

2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid (PubChem CID 6611424) has the molecular formula C9H8O5S and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid
PubChem CID6611424
Molecular FormulaC9H8O5S
Molecular Weight228.22 g/mol
Exact Mass228.01
IUPAC Name2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid
SMILESO=C(CC(C(=O)O)C(=O)O)c1ccsc1
InChIInChI=1S/C9H8O5S/c10-7(5-1-2-15-4-5)3-6(8(11)12)9(13)14/h1-2,4,6H,3H2,(H,11,12)(H,13,14)
InChIKeyJWRZXZNPVJGTLM-UHFFFAOYSA-N
XLogP1.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
CID 20529994
(3R)-4,4,4-trifluoro-3-hydroxy-1-thiophen-3-ylbutan-1-one
CID 125492390
2-methylsulfanyl-1,4-di(thiophen-3-yl)butane-1,4-dione
CID 24864782
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
CID 114975180
1-thiophen-3-ylbut-3-yn-1-one
CID 62234411
3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid
CID 16777992
2-(3-bromothiophen-2-yl)-1-thiophen-3-ylethanone
CID 62622434
(2S)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-4-thiophen-3-ylbutane-1,4-dione
CID 41137585
(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 61143081
3-(chloromethyl)-1-thiophen-3-ylbut-3-en-1-one
CID 10081525
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763
4-hydroxy-2-(thiophene-3-carbonylamino)butanoic acid
CID 61244362

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid?
The IUPAC name of 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid (CID 6611424) is 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid.
What is the SMILES notation for 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid?
The canonical SMILES for 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid is O=C(CC(C(=O)O)C(=O)O)c1ccsc1.
What is the InChIKey of 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid?
The InChIKey is JWRZXZNPVJGTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5S/c10-7(5-1-2-15-4-5)3-6(8(11)12)9(13)14/h1-2,4,6H,3H2,(H,11,12)(H,13,14).
What are the key properties of 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid?
2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid has a molecular weight of 228.22 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-thiophen-3-ylethyl)propanedioic acid is sourced from PubChem (CID 6611424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).