2-Thiophenecarboxaldehyde

• CAS: 98-03-3
• Catalog Number: ACM98033
• Category: Thiophenes
• Molecular Weight: 112.15g/mol
• Molecular Formula: C5H4OS
• Synonyms: Thiophene-2-carboxaldehyde; Thiophene-2-carbaldehyde
• IUPAC Name: thiophene-2-carbaldehyde
• Canonical SMILES: C1=CSC(=C1)C=O
• InChI: InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
• InChI Key: CNUDBTRUORMMPA-UHFFFAOYSA-N
• Boiling Point: 197.0 °C
• Flash Point: 77.8°C
• Density: 1.238 g/cm³ at 25 °C(lit.)
• Application: 2-Thiophenecarboxaldehyde serves multiple roles in the chemical and pharmaceutical industries, predominantly recognized for its utility in synthesis. As an aldehyde substituted by a formyl group within a thiophene ring, it is used to synthesize β-aryl-β-amino acids, urea derivatives, and as an arylation reagent. Its application extends to the production of unsaturated ketones, which exhibit antiviral and cytotoxic properties. Furthermore, it plays a crucial role in creating a variety of pharmaceuticals, including the anthelmintic pyrantel and the antihypertensive eprosartan, as well as being a component of the diuretic azosemide and the antineoplastic agent teniposide. While originally used in formulations for antihistamines, its potential has expanded, highlighting its importance as a versatile secondary metabolite in biochemical processes and signaling pathways.
• Complexity: 72.5
• Covalently-Bonded Unit Count: 1
• EC Number: 202-629-8
• Exact Mass: 111.998286g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 7
• LogP: 1.02 (LogP);1.02;1.02
• Monoisotopic Mass: 111.998286g/mol
• NSC Number: 2162
• Refractive Index: n20D 1.5917
• Rotatable Bond Count: 1
• UNII: IW05BB9XBM
• XLogP3: 1

Custom Q&A

What is the molecular formula of 2-Thiophenecarboxaldehyde?

The molecular formula of 2-Thiophenecarboxaldehyde is C5H4OS.

What is the molecular weight of 2-Thiophenecarboxaldehyde?

The molecular weight of 2-Thiophenecarboxaldehyde is 112.15 g/mol.

What is the IUPAC name of 2-Thiophenecarboxaldehyde?

The IUPAC name of 2-Thiophenecarboxaldehyde is thiophene-2-carbaldehyde.

What is the CAS number of 2-Thiophenecarboxaldehyde?

The CAS number of 2-Thiophenecarboxaldehyde is 98-03-3.

Is 2-Thiophenecarboxaldehyde found in any natural products?

Yes, 2-Thiophenecarboxaldehyde is found in Coffea arabica, Sergia lucens, and Capparis spinosa.

What is the InChIKey of 2-Thiophenecarboxaldehyde?

The InChIKey of 2-Thiophenecarboxaldehyde is CNUDBTRUORMMPA-UHFFFAOYSA-N.

How many hydrogen bond donor count does 2-Thiophenecarboxaldehyde have?

2-Thiophenecarboxaldehyde has 0 hydrogen bond donor count.

What is the exact mass of 2-Thiophenecarboxaldehyde?

The exact mass of 2-Thiophenecarboxaldehyde is 111.99828592 g/mol.

How many topological polar surface areas does 2-Thiophenecarboxaldehyde have?

2-Thiophenecarboxaldehyde has a topological polar surface area of 45.3 ?2.

How many defined atom stereocenter counts does 2-Thiophenecarboxaldehyde have?

2-Thiophenecarboxaldehyde has 0 defined atom stereocenter counts.