2-(3,5-Dimethoxybenzamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide , CAS No.406194-72-7

CAS: 406194-72-7 Cat. No.: D957345 Molecular Weight: 374.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC(=CC(=C3)OC)OC
• IUPAC Name: 2-[(3,5-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• InChIKey: NHYOUPWBPRNPIQ-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O4S/c1-10-4-5-14-15(6-10)26-19(16(14)17(20)22)21-18(23)11-7-12(24-2)9-13(8-11)25-3/h7-10H,4-6H2,1-3H3,(H2,20,22)(H,21,23)
• Molecular Weight: 374.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: 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: M-dimethoxybenzene - Dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Heteroaromatic compound - Vinylogous amide - Thiophene - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 3.800
• 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: 520.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1