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Ethyl 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate - 98%, high purity , CAS No.96334-44-0

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Ethyl 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate - 98%, high purity , CAS No.96334-44-0

COA

Grade & Purity:

≥98%

Cas Number: 96334-44-0
Molecular Weight: 239.3
PubChem CID: 2829045

In stock

Item Number

E188892

Grouped product items
SKU	Size	Availability	Price
E188892-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,299.90
E188892-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,163.90
E188892-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,197.90

Basic Description

Synonyms	96334-44-0 \| ethyl 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate \| Ethyl 2-amino-7-oxo-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate \| 2-Amino-7-oxo-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester \| ethyl 2-amino-7-oxo-5,6
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Thiophenes
    - Subclass Aminothiophenes
      - Level5 2-aminothiophenes
        Level6 3,4,5-trisubstituted-2-aminothiophenes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Thiophenes
Subclass	Aminothiophenes
Intermediate Tree Nodes	2-aminothiophenes
Direct Parent	3,4,5-trisubstituted-2-aminothiophenes
Alternative Parents	Thiophene carboxylic acids and derivatives Aryl alkyl ketones Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	3,4,5-trisubstituted-2-aminothiophene - Thiophene carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - Vinylogous amide - Heteroaromatic compound - Ketone - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 3,4,5-trisubstituted-2-aminothiophenes. These are organic compounds containing a thiophene ring substituted at the 2-,3-,4-, and 5-position, with an amine group at the 2-position.
External Descriptors	Not available
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

Associated Targets(Human)

HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
INCHI	InChI=1S/C11H13NO3S/c1-2-15-11(14)8-6-4-3-5-7(13)9(6)16-10(8)12/h2-5,12H2,1H3
InChIKey	KHNVFGZAADIYSH-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=C(SC2=C1CCCC2=O)N
Isomeric SMILES	CCOC(=O)C1=C(SC2=C1CCCC2=O)N
Molecular Weight	239.3
Reaxy-Rn	4442462
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4442462&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	239.290 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	239.062 Da
Monoisotopic Mass	239.062 Da
Topological Polar Surface Area	97.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	308.000
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

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