WAY-613982 - 10mM in DMSO , CAS No.330449-39-3

CAS: 330449-39-3 Cat. No.: W423373 分子式: C₁₁H₁₂N₂OS₂ 分子量: 252.35578

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

CK2 inhibitors

Specifications

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

製品の性質

ALogP

3.357

hba_count

1

HBD数

1

回転可能な結合

3

名前と識別子

カノニカル・スマイル

CCC1=CC2=C(S1)NC(=S)N(C2=O)CC=C

IUPAC Name

6-ethyl-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

InChIKey

ODLOVJGPCXJVBF-UHFFFAOYSA-N

INCHI

1S/C11H12N2OS2/c1-3-5-13-10(14)8-6-7(4-2)16-9(8)12-11(13)15/h3,6H,1,4-5H2,2H3,(H,12,15)

異性体SMILES

CCC1=CC2=C(S1)NC(=S)N(C2=O)CC=C

分子量

252.35578

Reaxy-Rn

22820063

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22820063&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: 2,3,5-trisubstituted thiophenes Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - 2,3,5-trisubstituted thiophene - Pyrimidinethione - 2-thiopyrimidine - Pyrimidone - Thiopyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Thiophene - Thiourea - Lactam - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

化学的性質と物理的性質

• DMSO（mM） 最大溶解度: 10
• 分子量: 252.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 252.039 Da
• Monoisotopic Mass: 252.039 Da
• Topological Polar Surface Area: 92.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 332.000
• 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