4-(4-Methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine - ≥95% , CAS No.213462-19-2

CAS: 213462-19-2 Cat. No.: M1068237 Molecular Weight: 245.35 PubChem CID: 2736769

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2C3=C(CCN2)SC=C3
• IUPAC Name: 4-(4-methoxyphenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
• InChIKey: YZMKEDMYYJQGRD-UHFFFAOYSA-N
• INCHI: 1S/C14H15NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C2C3=C(CCN2)SC=C3
• PubChem CID: 2736769
• Molecular Weight: 245.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Pyridines and derivatives Thiophenes Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Thiophene - Secondary amine - Ether - Secondary aliphatic amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 245.340 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 245.087 Da
• Monoisotopic Mass: 245.087 Da
• Topological Polar Surface Area: 49.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1