U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C14H14N5O3S.Na
Molecular Weight 355.347
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CI-959

SMILES

[Na+].COC1=CC2=C(SC(C(=O)NC3=NN=N[N-]3)=C2OC(C)C)C=C1

InChI

InChIKey=UCLODRCAPZIYOW-UHFFFAOYSA-M
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

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C14H15N5O3S
Molecular Weight 333.366
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:31:13 GMT 2023
Edited
by admin
on Fri Dec 15 15:31:13 GMT 2023
Record UNII
1A8130P4IY
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CI-959
Common Name English
BENZO(B)THIOPHENE-2-CARBOXAMIDE, 5-METHOXY-3-(1-METHYLETHOXY)-N-2H-TETRAZOL-5-YL-, SODIUM SALT (1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
13961743
Created by admin on Fri Dec 15 15:31:13 GMT 2023 , Edited by admin on Fri Dec 15 15:31:13 GMT 2023
PRIMARY
FDA UNII
1A8130P4IY
Created by admin on Fri Dec 15 15:31:13 GMT 2023 , Edited by admin on Fri Dec 15 15:31:13 GMT 2023
PRIMARY
CAS
104795-68-8
Created by admin on Fri Dec 15 15:31:13 GMT 2023 , Edited by admin on Fri Dec 15 15:31:13 GMT 2023
PRIMARY
EPA CompTox
DTXSID8047268
Created by admin on Fri Dec 15 15:31:13 GMT 2023 , Edited by admin on Fri Dec 15 15:31:13 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY