8012-4636 Screening compound: ethyl 4-(2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

8012-4636 Screening compound: ethyl 4-(2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
8012-4636 Screening compound: ethyl 4-(2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4636
ethyl 4-(2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

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

8012-4636

Molecular Formula

C20H20N4O3S2 (C20 H20 N4 O3 S2)

Compound Name

ethyl 4-(2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-124-triazol-3-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc1nnc(-c2cccs2)n1CC=C)=O)=O

InChI

InChI=1S/C20H20N4O3S2/c1-3-11-24-18(16-6-5-12-28-16)22-23-20(24)29-13-17(25)21-15-9-7-14(8-10-15)19(26)27-4-2/h3,5-10,12H,1,4,11,13H2,2H3,(H,21,25)

InChI Key

SHGUFXGHVBJHTO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036074

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.363

Distribution Coefficient, logD

4.363

Water Solubility, LogSw

-4.12

Polar Surface Area

69.141

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

8012-4636 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

SH2 Library (10483 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8012-4636 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4636?
Check Price and Availability of 8012-4636, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8012-4636 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4636
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4636
  • 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 8012-4636 available by request