4-({[3-Cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoic acid , CAS No.336179-89-6

CAS: 336179-89-6 Cat. No.: C668617 Molecular Weight: 420.4

Synonyms

4-({[3-cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoic acid | 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]benzoic acid | ZCALTZJTUHPIBH-UHFFFAOYSA-N | AK-777/11655009 | BDBM50178873 | STK525771 |

Storage

Room temperature

Specifications

Synonyms

4-({[3-cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoic acid | 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]benzoic acid | ZCALTZJTUHPIBH-UHFFFAOYSA-N | AK-777/11655009 | BDBM50178873 | STK525771 |

Storage

Room temperature

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: C1=CSC(=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC3=CC=C(C=C3)C(=O)O
• IUPAC Name: 4-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylmethyl]benzoic acid
• InChIKey: ZCALTZJTUHPIBH-UHFFFAOYSA-N
• INCHI: 1S/C19H11F3N2O2S2/c20-19(21,22)14-8-15(16-2-1-7-27-16)24-17(13(14)9-23)28-10-11-3-5-12(6-4-11)18(25)26/h1-8H,10H2,(H,25,26)
• Isomeric SMILES: C1=CSC(=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC3=CC=C(C=C3)C(=O)O
• Molecular Weight: 420.4
• Reaxy-Rn: 10295084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10295084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: 3-pyridinecarbonitriles Benzoyl derivatives Alkylarylthioethers Thiophenes Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Aryl thioether - Benzoyl - 3-pyridinecarbonitrile - Alkylarylthioether - Pyridine - Thiophene - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Thioether - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Alkyl fluoride - Organic oxide - Alkyl halide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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)

PDE5A Tclin cGMP-specific 3',5'-cyclic phosphodiesterase (1 Activities)

Discover Target: PDE5A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 420.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 420.021 Da
• Monoisotopic Mass: 420.021 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 602.000
• 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