Ethyl 6H-thieno[2,3-b]pyrrole-5-carboxylate - ≥95% , CAS No.35357-56-3

CAS: 35357-56-3 Cat. No.: E588844 Molecular Weight: 195.24

GRADE & PURITY ≥95%

Synonyms

MFCD06761694 | 6H-thieno[3,2-d]pyrrole-5-carboxylic acid ethyl ester | AS-76061 | AKOS000265514 | SCHEMBL1243825 | EN300-87175 | AMY8968 | A822753 | DTXSID00470926 | 6H-thieno[2,3-b]pyrrole-5carboxylic acid ethyl ester | 6H-thieno[2,3-b]pyrrole-5-carboxyl

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

MFCD06761694 | 6H-thieno[3, 2-d]pyrrole-5-carboxylic acid ethyl ester | AS-76061 | AKOS000265514 | SCHEMBL1243825 | EN300-87175 | AMY8968 | A822753 | DTXSID00470926 | 6H-thieno[2, 3-b]pyrrole-5carboxylic acid ethyl ester | 6H-thieno[2, 3-b]pyrrole-5-carboxyl

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=C(N1)SC=C2
• IUPAC Name: ethyl 6H-thieno[2,3-b]pyrrole-5-carboxylate
• InChIKey: KRPJGLCVEYTVBW-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO2S/c1-2-12-9(11)7-5-6-3-4-13-8(6)10-7/h3-5,10H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC2=C(N1)SC=C2
• Alternate CAS: 35357-56-3
• Molecular Weight: 195.24
• Reaxy-Rn: 515940
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=515940&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrroles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrroles
• Alternative Parents: Pyrrole carboxylic acids and derivatives Substituted pyrroles Thiophenes Heteroaromatic compounds Azoles Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrole-2-carboxylic acid or derivatives - Thienopyrrole - Substituted pyrrole - Azole - Pyrrole - Thiophene - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrroles. These are heterocyclic compounds containing a thiophene ring fused to a pyrrole ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 195.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 195.035 Da
• Monoisotopic Mass: 195.035 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1