3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid

C14H9ClO6S — CID 87593374

IUPAC3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid
SMILESO=Cc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)cc1
InChIInChI=1S/C14H9ClO6S/c15-10-11(21-6-9(17)18)13(14(19)20)22-12(10)8-3-1-7(5-16)2-4-8/h1-5H,6H2,(H,17,18)(H,19,20)
InChIKeyZNGDRFZSJBLSCV-UHFFFAOYSA-N
MW340.74 g/mol
LogP3.04
Rot. Bonds6

About 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid (PubChem CID 87593374) has the molecular formula C14H9ClO6S and a molecular weight of 340.74 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid
PubChem CID87593374
Molecular FormulaC14H9ClO6S
Molecular Weight340.74 g/mol
Exact Mass339.98
IUPAC Name3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid
SMILESO=Cc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)cc1
InChIInChI=1S/C14H9ClO6S/c15-10-11(21-6-9(17)18)13(14(19)20)22-12(10)8-3-1-7(5-16)2-4-8/h1-5H,6H2,(H,17,18)(H,19,20)
InChIKeyZNGDRFZSJBLSCV-UHFFFAOYSA-N
XLogP3.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid (CID 87593374) is 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid is O=Cc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)cc1.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid?
The InChIKey is ZNGDRFZSJBLSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO6S/c15-10-11(21-6-9(17)18)13(14(19)20)22-12(10)8-3-1-7(5-16)2-4-8/h1-5H,6H2,(H,17,18)(H,19,20).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid has a molecular weight of 340.74 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-(4-formylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 87593374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).