5h-Thieno[2,3-c]pyran-3-carboxamide, 4,7-dihydro-5,5-dimethyl-2-[[(phenylamino)carbonyl]amino]- , CAS No.777124

CAS: 777124 Cat. No.: H1038649 Molecular Weight: 345.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CC2=C(CO1)SC(=C2C(=O)N)NC(=O)NC3=CC=CC=C3)C
• IUPAC Name: 5,5-dimethyl-2-(phenylcarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide
• InChIKey: IDYHRMITSUOUJS-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O3S/c1-17(2)8-11-12(9-23-17)24-15(13(11)14(18)21)20-16(22)19-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,18,21)(H2,19,20,22)
• Molecular Weight: 345.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Thienopyrans Thiophene carboxamides Pyrans Vinylogous amides Heteroaromatic compounds Ureas Primary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - Thienopyran - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Pyran - Heteroaromatic compound - Thiophene - Vinylogous amide - Carboxamide group - Carbonic acid derivative - Primary carboxylic acid amide - Urea - Ether - Dialkyl ether - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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: 345.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 345.115 Da
• Monoisotopic Mass: 345.115 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 493.000
• 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