1H,2H,3H,4H,5H-thieno[3,2-e][1,4]diazepine-2,5-dione - ≥95% , CAS No.934602-56-9

CAS: 934602-56-9 Cat. No.: H974664 Molecular Weight: 182.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=O)NC2=C(C(=O)N1)SC=C2
• IUPAC Name: 3,4-dihydro-1H-thieno[3,2-e][1,4]diazepine-2,5-dione
• InChIKey: XNNDUYCDMJNOMI-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2O2S/c10-5-3-8-7(11)6-4(9-5)1-2-12-6/h1-2H,3H2,(H,8,11)(H,9,10)
• Molecular Weight: 182.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienodiazepines
• Alternative Parents: Alpha amino acids and derivatives 2-heteroaryl carboxamides 1,4-diazepines Vinylogous amides Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Thieno-para-diazepine - 2-heteroaryl carboxamide - Para-diazepine - Heteroaromatic compound - Vinylogous amide - Thiophene - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.
• 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: 182.200 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 182.015 Da
• Monoisotopic Mass: 182.015 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 231.000
• 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