PROTO-1 - ≥98% , CAS No.312951-85-2

CAS: 312951-85-2 Cat. No.: P693041 Molecular Weight: 378.9 PubChem CID: 1069493

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 2.8

Names and Identifiers

• Canonical Smiles: CCN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)NC3=CC=C(C=C3)Cl
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• InChIKey: QBLKUVUKIZEWAL-UHFFFAOYSA-N
• INCHI: 1S/C17H19ClN4O2S/c1-2-22-8-7-12-13(9-22)25-16(14(12)15(19)23)21-17(24)20-11-5-3-10(18)4-6-11/h3-6H,2,7-9H2,1H3,(H2,19,23)(H2,20,21,24)
• Isomeric SMILES: CCN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)NC3=CC=C(C=C3)Cl
• PubChem CID: 1069493
• Molecular Weight: 378.9

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: Thienopyridines Pyridinecarboxamides Thiophene carboxamides Aralkylamines Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - Pyridinecarboxamide - Thienopyridine - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Vinylogous amide - Thiophene - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 378.900 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 378.092 Da
• Monoisotopic Mass: 378.092 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 501.000
• 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