2-(thiophen-2-ylmethylidene)propanedioic acid

C8H6O4S — CID 4714957

IUPAC2-(thiophen-2-ylmethylidene)propanedioic acid
SMILESO=C(O)C(=Cc1cccs1)C(=O)O
InChIInChI=1S/C8H6O4S/c9-7(10)6(8(11)12)4-5-2-1-3-13-5/h1-4H,(H,9,10)(H,11,12)
InChIKeyLILHWRNVTYSXKJ-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.30
Rot. Bonds3

About 2-(thiophen-2-ylmethylidene)propanedioic acid

2-(thiophen-2-ylmethylidene)propanedioic acid (PubChem CID 4714957) has the molecular formula C8H6O4S and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethylidene)propanedioic acid.

Molecular Properties

Compound Name2-(thiophen-2-ylmethylidene)propanedioic acid
PubChem CID4714957
Molecular FormulaC8H6O4S
Molecular Weight198.20 g/mol
Exact Mass198.00
IUPAC Name2-(thiophen-2-ylmethylidene)propanedioic acid
SMILESO=C(O)C(=Cc1cccs1)C(=O)O
InChIInChI=1S/C8H6O4S/c9-7(10)6(8(11)12)4-5-2-1-3-13-5/h1-4H,(H,9,10)(H,11,12)
InChIKeyLILHWRNVTYSXKJ-UHFFFAOYSA-N
XLogP1.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-(thiophen-2-ylmethylidene)propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(thiophen-2-ylmethylidene)propanediamide
CID 5079332
(E)-2-amino-3-thiophen-2-ylprop-2-enoic acid
CID 104830865
(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid
CID 88503797
2-sulfanyl-3-thiophen-2-ylprop-2-enoic acid;hydrate
CID 71375341
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
CID 67842842
N,N'-bis(2-fluorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide
CID 4810053
methyl (Z)-2-hydroxy-3-thiophen-2-ylprop-2-enoate
CID 52985524
2-(thiophen-2-ylmethylidene)butanal
CID 79001686
(E)-N,N,2-trimethyl-3-thiophen-2-ylprop-2-enamide
CID 14383806
(E)-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 10584747
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethylidene)propanedioic acid?
The IUPAC name of 2-(thiophen-2-ylmethylidene)propanedioic acid (CID 4714957) is 2-(thiophen-2-ylmethylidene)propanedioic acid.
What is the SMILES notation for 2-(thiophen-2-ylmethylidene)propanedioic acid?
The canonical SMILES for 2-(thiophen-2-ylmethylidene)propanedioic acid is O=C(O)C(=Cc1cccs1)C(=O)O.
What is the InChIKey of 2-(thiophen-2-ylmethylidene)propanedioic acid?
The InChIKey is LILHWRNVTYSXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4S/c9-7(10)6(8(11)12)4-5-2-1-3-13-5/h1-4H,(H,9,10)(H,11,12).
What are the key properties of 2-(thiophen-2-ylmethylidene)propanedioic acid?
2-(thiophen-2-ylmethylidene)propanedioic acid has a molecular weight of 198.20 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethylidene)propanedioic acid is sourced from PubChem (CID 4714957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).