Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiophenes
Subclass	1-benzothiophenes
Intermediate Tree Nodes	Not available
Direct Parent	1-benzothiophenes
Alternative Parents	2,3,5-trisubstituted thiophenes 1-hydroxy-2-unsubstituted benzenoids Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Organooxygen compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - 2,3,5-trisubstituted thiophene - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Thiophene - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
External Descriptors	Not available
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

3D Structure

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase 2 (2 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	229.300 g/mol
XLogP3	1.500
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	228.987 Da
Monoisotopic Mass	228.987 Da
Topological Polar Surface Area	117.000 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	311.000
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

Solution Calculators

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reviews

Canonical Smiles	C1=CC2=C(C=C1O)SC(=C2)S(=O)(=O)N
IUPAC Name	6-hydroxy-1-benzothiophene-2-sulfonamide
InChIKey	XRZYWSVMYHEQPN-UHFFFAOYSA-N
INCHI	1S/C8H7NO3S2/c9-14(11,12)8-3-5-1-2-6(10)4-7(5)13-8/h1-4,10H,(H2,9,11,12)
Isomeric SMILES	C1=CC2=C(C=C1O)SC(=C2)S(=O)(=O)N
PubChem CID	146921
Molecular Weight	229.3

6-Hydroxybenzo[b]thiophene-2-sulfonamide , CAS No.96803-89-3

Specifications