E513-1045 Screening compound: 2-chloro-6-fluorobenzyl (5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide

E513-1045 Screening compound: 2-chloro-6-fluorobenzyl (5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide
E513-1045 Screening compound: 2-chloro-6-fluorobenzyl (5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-1045
2-chloro-6-fluorobenzyl (5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide

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

E513-1045

Molecular Formula

C17H13ClFN3S2 (C17 H13 ClFN3 S2)

Compound Name

2-chloro-6-fluorobenzyl (5-ethylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide

IUPAC name

9-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-12-ethyl-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaene

SMILES

CCc(n1c2cc3c1ccs3)nnc2SCc(c(F)ccc1)c1Cl

InChI

InChI=1S/C17H13ClFN3S2/c1-2-16-20-21-17(14-8-15-13(22(14)16)6-7-23-15)24-9-10-11(18)4-3-5-12(10)19/h3-8H,2,9H2,1H3

InChI Key

DMWRPTNBGFMKEL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14893535

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.89

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.092

Distribution Coefficient, logD

5.091

Water Solubility, LogSw

-5.60

Polar Surface Area

22.314

Acid Dissociation Constant (pKa)

23.64

Base Dissociation Constant (pKb)

-2.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

E513-1045 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with E513-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-1045?
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What is the minimum amount of E513-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-1045
  • 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 E513-1045 available by request