2-(4-(tert-butyl)benzamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide , CAS No.352684-71-0

CAS: 352684-71-0 Cat. No.: T968007 Molecular Weight: 370.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCCCC3)C(=O)N
• IUPAC Name: 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• InChIKey: AQUKEDDUKCUXAC-UHFFFAOYSA-N
• INCHI: 1S/C21H26N2O2S/c1-21(2,3)14-11-9-13(10-12-14)19(25)23-20-17(18(22)24)15-7-5-4-6-8-16(15)26-20/h9-12H,4-8H2,1-3H3,(H2,22,24)(H,23,25)
• Molecular Weight: 370.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Cycloheptathiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Cycloheptathiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloheptathiophenes
• Alternative Parents: Phenylpropanes Benzamides Thiophene carboxamides Benzoyl derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cycloheptathiophene - Benzamide - Benzoic acid or derivatives - Phenylpropane - Benzoyl - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloheptathiophenes. These are polycyclic compounds containing a thiophene ring fused to a 7 member carbocyclic moiety. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom.
• 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: 370.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 370.171 Da
• Monoisotopic Mass: 370.171 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 523.000
• 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