ContaminantDB: CI-959

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:07:37 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019447

Identification

Common Name

CI-959

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 5-methoxy-3-(propan-2-yloxy)-N-(2H-1,2,3,4-tetrazol-5-yl)-1-benzothiophene-2-carboximidic acid	Generator
5-Methoxy-3-(1-methylethoxy)-N-1H-tetrazol-5-yl-benzo(b)thiophene-2-carboxamide	MeSH

Chemical Formula

C₁₄H₁₄N₅NaO₃S

Average Molecular Mass

355.350 g/mol

Monoisotopic Mass

355.072 g/mol

CAS Registry Number

104795-68-8

IUPAC Name

sodium 5-methoxy-3-(propan-2-yloxy)-N-(2H-1,2,3,4-tetrazol-5-yl)-1-benzothiophene-2-carboximidate

Traditional Name

sodium 3-isopropoxy-5-methoxy-N-(2H-1,2,3,4-tetrazol-5-yl)-1-benzothiophene-2-carboximidate

SMILES

[Na+].COC1=CC2=C(SC(C([O-])=NC3=NNN=N3)=C2OC(C)C)C=C1

InChI Identifier

InChI=1S/C14H15N5O3S.Na/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14;/h4-7H,1-3H3,(H2,15,16,17,18,19,20);/q;+1/p-1

InChI Key

UCLODRCAPZIYOW-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiophenes

Sub Class

1-benzothiophenes

Direct Parent

1-benzothiophenes

Alternative Parents

Substituents

1-benzothiophene
2-heteroaryl carboxamide
Anisole
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
Alkyl aryl ether
Benzenoid
Azole
Heteroaromatic compound
Thiophene
Tetrazole
Carboxamide group
Secondary carboxylic acid amide
Organic alkali metal salt
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic zwitterion
Organic salt
Organooxygen compound
Organonitrogen compound
Organic sodium salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	2.97	ALOGPS
logP	3.6	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.34 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.01 m³·mol⁻¹	ChemAxon
Polarizability	33.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1119000000-2fb237986940d5d6ee54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053v-3490000000-689267316c31e0db90fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06tb-8490000000-670c5132b99cef9c5638	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0v6r-5039000000-c416ef67c4a5ec6a6d2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-9246000000-1e35f606972fd665dfc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-017m-8290000000-ca91933a1167b811dc1e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3036871

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

CI-959 (CHEM019447)

Structure for CHEM019447: CI-959