6466-0740 Screening compound: propan-2-yl 4-(2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

6466-0740 Screening compound: propan-2-yl 4-(2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate
6466-0740 Screening compound: propan-2-yl 4-(2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6466-0740
propan-2-yl 4-(2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-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

6466-0740

Molecular Formula

C21H18F3N3O3S2 (C21 H18 F3 N3 O3 S2)

Compound Name

propan-2-yl 4-(2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

IUPAC name

propan-2-yl 4-(2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

SMILES

CC(C)OC(c(cc1)ccc1NC(CSc1nc(C(F)(F)F)cc(-c2cccs2)n1)=O)=O

InChI

InChI=1S/C21H18F3N3O3S2/c1-12(2)30-19(29)13-5-7-14(8-6-13)25-18(28)11-32-20-26-15(16-4-3-9-31-16)10-17(27-20)21(22,23)24/h3-10,12H,11H2,1-2H3,(H,25,28)

InChI Key

VSIYQBPTEKDBHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02737204

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.649

Distribution Coefficient, logD

5.649

Water Solubility, LogSw

-5.41

Polar Surface Area

61.589

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

-0.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

6466-0740 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)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6466-0740 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6466-0740?
Check Price and Availability of 6466-0740, 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 6466-0740 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6466-0740
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6466-0740
  • 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 6466-0740 available by request