2-Amino-5-phenyl-thiophene-3-carboxylic acid amide - ≥96% , CAS No.4815-35-4

CAS: 4815-35-4 Cat. No.: A184723 Molecular Weight: 218.3 EC Number: 978-116-4

GRADE & PURITY ≥96%

Synonyms

SR-01000223155 | F0863-0293 | AB00100625-01 | Oprea1_326775 | SR-01000223155-1 | AMY12179 | HMS1757A19 | STK346852 | UHEGYTDIDBFUJD-UHFFFAOYSA-N | 1329651-14-0 | BIM-0036903.P001 | Oprea1_445444 | 2-amino-5-phenyl-thiophene-3-carboxylic acid amide, Aldric

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Application:

Product Uses To be used only for scientific research and development. Not for use in humans or animals.

Specifications

Synonyms

SR-01000223155 | F0863-0293 | AB00100625-01 | Oprea1_326775 | SR-01000223155-1 | AMY12179 | HMS1757A19 | STK346852 | UHEGYTDIDBFUJD-UHFFFAOYSA-N | 1329651-14-0 | BIM-0036903.P001 | Oprea1_445444 | 2-amino-5-phenyl-thiophene-3-carboxylic acid amide, Aldric

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504759943
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759943
• Canonical Smiles: C1=CC=C(C=C1)C2=CC(=C(S2)N)C(=O)N
• IUPAC Name: 2-amino-5-phenylthiophene-3-carboxamide
• InChIKey: UHEGYTDIDBFUJD-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2OS/c12-10(14)8-6-9(15-11(8)13)7-4-2-1-3-5-7/h1-6H,13H2,(H2,12,14)
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC(=C(S2)N)C(=O)N
• Molecular Weight: 218.3
• Reaxy-Rn: 1373122
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1373122&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: 2,3,5-trisubstituted thiophenes Benzene and substituted derivatives 2-aminothiophenes Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxamide - 2,3,5-trisubstituted thiophene - Monocyclic benzene moiety - Benzenoid - 2-aminothiophene - Vinylogous amide - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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

Associated Targets(Human)

IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)

Discover Target: IKBKB

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 218.280 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 218.051 Da
• Monoisotopic Mass: 218.051 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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