Sbb029873 - ≥95% , CAS No.20886-87-7

CAS: 20886-87-7 Cat. No.: S1065460 分子式: C₁₁H₁₃ClN₂O₂S 分子量: 272.76 EC番号: 978-801-8 PubChem CID: 699491

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1CCC2=C(C1)C(=C(S2)NC(=O)CCl)C(=O)N
• IUPAC Name: 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• InChIKey: XRKRPMKJSPGFRD-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClN2O2S/c12-5-8(15)14-11-9(10(13)16)6-3-1-2-4-7(6)17-11/h1-5H2,(H2,13,16)(H,14,15)
• 異性体SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)CCl)C(=O)N
• PubChem CID: 699491
• 分子量: 272.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: N-arylamides Vinylogous amides Heteroaromatic compounds Chloroacetamides Secondary carboxylic acid amides Primary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiophene carboxamide - N-arylamide - Chloroacetamide - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Organic nitrogen compound - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• 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

• 分子量: 272.750 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 272.039 Da
• Monoisotopic Mass: 272.039 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 327.000
• 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