2-(3,5-dimethoxybenzamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide , CAS No.353468-94-7

CAS: 353468-94-7 Cat. No.: D967903 Molecular Weight: 374.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)C(=O)NC2=C(C3=C(S2)CCCCC3)C(=O)N)OC
• IUPAC Name: 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
• InChIKey: ARXMHLOHINBPOC-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O4S/c1-24-12-8-11(9-13(10-12)25-2)18(23)21-19-16(17(20)22)14-6-4-3-5-7-15(14)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23)
• Molecular Weight: 374.500

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: Dimethoxybenzenes Benzamides Thiophene carboxamides Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cycloheptathiophene - Dimethoxybenzene - M-dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Phenol ether - Benzoyl - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Thiophene - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen 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: 374.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 374.13 Da
• Monoisotopic Mass: 374.13 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 506.000
• 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