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Ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate , CAS No.315684-37-8
Basic Description
Synonyms
ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate | 315684-37-8 | MFCD01922221 | 2-Amino-4-(4-ethoxy-phenyl)thiophene-3-carboxylic ethyl ester | CBMicro_030664 | Oprea1_034341 | BBL016611 | STK424897 | AKOS000539968 | VS-05408 | BIM-0030697.P001 | AB00102895-01 | Z56883951
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thiophenes
Subclass
Thiophene carboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Thiophene carboxylic acids and derivatives
Alternative Parents
Phenoxy compounds Phenol ethers Alkyl aryl ethers 2-aminothiophenes 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 heteromonocyclic compounds
Substituents
Phenoxy compound - Thiophene carboxylic acid or derivatives - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 2-aminothiophene - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof).
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.
Names and Identifiers
IUPAC Name
ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate
INCHI
InChI=1S/C15H17NO3S/c1-3-18-11-7-5-10(6-8-11)12-9-20-14(16)13(12)15(17)19-4-2/h5-9H,3-4,16H2,1-2H3
InChIKey
AIKLQCJSBQOIDZ-UHFFFAOYSA-N
Smiles
CCOC1=CC=C(C=C1)C2=CSC(=C2C(=O)OCC)N
Isomeric SMILES
CCOC1=CC=C(C=C1)C2=CSC(=C2C(=O)OCC)N
Molecular Weight
291.37
Reaxy-Rn
11605551
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11605551&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
291.400 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
291.093 Da
Monoisotopic Mass
291.093 Da
Topological Polar Surface Area
89.800 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
318.000
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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