E513-0029 Screening compound: 2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]acetamide

E513-0029 Screening compound: 2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]acetamide
E513-0029 Screening compound: 2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-0029
2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

E513-0029

Molecular Formula

C17H11F3N4OS2 (C17 H11 F3 N4 OS2)

Compound Name

2-(thieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-ylsulfanyl)-N~1~-[2-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-{5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaen-9-ylsulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide

SMILES

O=C(CSc1nncn2c1cc1c2ccs1)Nc1c(C(F)(F)F)cccc1

InChI

InChI=1S/C17H11F3N4OS2/c18-17(19,20)10-3-1-2-4-11(10)22-15(25)8-27-16-13-7-14-12(5-6-26-14)24(13)9-21-23-16/h1-7,9H,8H2,(H,22,25)

InChI Key

ZPKGWBHYYZYUOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14893372

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.479

Distribution Coefficient, logD

3.478

Water Solubility, LogSw

-3.92

Polar Surface Area

44.395

Acid Dissociation Constant (pKa)

12.48

Base Dissociation Constant (pKb)

4.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

E513-0029 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS Targets (44014 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E513-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-0029?
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What is the minimum amount of E513-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-0029
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of E513-0029 available by request