Thiothixene hydrochloride , Serotonin 2a (5-HT2a) receptor antagonist, CAS No.22189-31-7, Serotonin 2a (5-HT2a) receptor antagonist

CAS: 22189-31-7 Cat. No.: T671114 Molecular Weight: 552.6

Synonyms

Thiothixene dihydrochloride dihydrate | Thiothixene hydrochloride (TN) | (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide;dihydrate;dihydrochloride | Thiothixene hydrochloride intensol | THIOTHIXENE HYDROCHLORIDE [ORAN

Storage

Room temperature

Specifications

Synonyms

Thiothixene dihydrochloride dihydrate | Thiothixene hydrochloride (TN) | (9Z)-N, N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide;dihydrate;dihydrochloride | Thiothixene hydrochloride intensol | THIOTHIXENE HYDROCHLORIDE [ORAN

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Serotonin 2a (5-HT2a) receptor antagonist

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C.O.O.Cl.Cl
• IUPAC Name: (9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide;dihydrate;dihydrochloride
• InChIKey: MEUAAEMCZUPORO-LRSHZYOCSA-N
• INCHI: 1S/C23H29N3O2S2.2ClH.2H2O/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26;;;;/h4-5,7-11,17H,6,12-16H2,1-3H3;2*1H;2*1H2/b19-8-
• Isomeric SMILES: CN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C.O.O.Cl.Cl
• Molecular Weight: 552.6
• Reaxy-Rn: 15397658
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15397658&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthenes
• Alternative Parents: Diarylthioethers N-methylpiperazines Organosulfonamides Benzenoids Aminosulfonyl compounds Trialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthene - Diarylthioether - Aryl thioether - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Thioether - Amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a 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