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NIAD-4 - BioReagent, high purity , CAS No.868592-56-7
Basic Description
Specifications & Purity
BioReagent
Grade
BioReagent
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Bi- and oligothiophenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Bi- and oligothiophenes
Alternative Parents
2,5-disubstituted thiophenes 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Nitriles Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Bithiophene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 2,5-disubstituted thiophene - Monocyclic benzene moiety - Benzenoid - Thiophene - Heteroaromatic compound - Carbonitrile - Nitrile - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
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.
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
2-[[5-[5-(4-hydroxyphenyl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
INCHI
InChI=1S/C18H10N2OS2/c19-10-12(11-20)9-15-5-6-17(22-15)18-8-7-16(23-18)13-1-3-14(21)4-2-13/h1-9,21H
InChIKey
KLFRZDOQQDHVSS-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C2=CC=C(S2)C3=CC=C(S3)C=C(C#N)C#N)O
Isomeric SMILES
C1=CC(=CC=C1C2=CC=C(S2)C3=CC=C(S3)C=C(C#N)C#N)O
PubChem CID
9639427
Molecular Weight
334.41
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
334.400 g/mol
XLogP3
4.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
334.023 Da
Monoisotopic Mass
334.023 Da
Topological Polar Surface Area
124.000 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
532.000
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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