2-[(3-Methoxy-2-naphthoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide , CAS No.5650-19-1

CAS: 5650-19-1 Cat. No.: M1295608 Molecular Weight: 380.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC2=CC=CC=C2C=C1C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)N
• IUPAC Name: 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• InChIKey: SQLUBCIGDPEXAV-UHFFFAOYSA-N
• INCHI: 1S/C21H20N2O3S/c1-26-16-11-13-7-3-2-6-12(13)10-15(16)20(25)23-21-18(19(22)24)14-8-4-5-9-17(14)27-21/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,22,24)(H,23,25)
• Molecular Weight: 380.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Thiophene carboxamides 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: 2-naphthalenecarboxamide - Anisole - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Alkyl aryl ether - Thiophene - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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: 380.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 380.119 Da
• Monoisotopic Mass: 380.119 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 572.000
• 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