Pf-06260414 - ≥98% , CAS No.1612755-71-1

CAS: 1612755-71-1 Cat. No.: P1239869 Formula: C₁₄H₁₄N₄O₂S Molecular Weight: 302.35 PubChem CID: 76071881

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1CNS(=O)(=O)N(C1)C2=CC3=C(C=C2)C(=NC=C3)C#N

IUPAC Name

6-[(4R)-4-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl]isoquinoline-1-carbonitrile

InChIKey

ZKAVFOXYJCREBQ-SNVBAGLBSA-N

INCHI

1S/C14H14N4O2S/c1-10-8-17-21(19,20)18(9-10)12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17H,8-9H2,1H3/t10-/m1/s1

Isomeric SMILES

C[C@@H]1CNS(=O)(=O)N(C1)C2=CC3=C(C=C2)C(=NC=C3)C#N

PubChem CID

76071881

Molecular Weight

302.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Sulfanilides Thiadiazinanes Sulfuric acid diamides Pyridines and derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Sulfanilide - Sulfuric acid diamide - Pyridine - Thiadiazinane - Benzenoid - Organic sulfuric acid or derivatives - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

Chemical and Physical Properties

• Molecular Weight: 302.350 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 302.084 Da
• Monoisotopic Mass: 302.084 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 535.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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