0687-1009 Screening compound: (2E)-3-phenyl-N-[2,2,2-trichloro-1-({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)ethyl]prop-2-enamide

0687-1009 Screening compound: (2E)-3-phenyl-N-[2,2,2-trichloro-1-({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)ethyl]prop-2-enamide
0687-1009 Screening compound: (2E)-3-phenyl-N-[2,2,2-trichloro-1-({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)ethyl]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0687-1009
(2E)-3-phenyl-N-[2,2,2-trichloro-1-({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)ethyl]prop-2-enamide

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

0687-1009

Molecular Formula

C19H14Cl4F3N3OS (C19 H14 Cl4 F3 N3 OS)

Compound Name

(2E)-3-phenyl-N-[2,2,2-trichloro-1-({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)ethyl]prop-2-enamide

IUPAC name

(2E)-3-phenyl-N-[222-trichloro-1-({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)ethyl]prop-2-enamide

SMILES

O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)NC(Nc(cc(C(F)(F)F)cc1)c1Cl)=S

InChI

InChI=1S/C19H14Cl4F3N3OS/c20-13-8-7-12(19(24,25)26)10-14(13)27-17(31)29-16(18(21,22)23)28-15(30)9-6-11-4-2-1-3-5-11/h1-10,16H,(H,28,30)(H2,27,29,31)/t16-/m0/s1

InChI Key

QSFWPYXFUWEAHA-INIZCTEOSA-N

MDL Number (MFCD)

MFCD00331496

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.21

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.335

Distribution Coefficient, logD

6.264

Water Solubility, LogSw

-6.53

Polar Surface Area

42.449

Acid Dissociation Constant (pKa)

8.15

Base Dissociation Constant (pKb)

-3.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.80

0687-1009 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0687-1009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0687-1009?
Check Price and Availability of 0687-1009, 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 0687-1009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0687-1009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0687-1009
  • 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 0687-1009 available by request