8002-6420 Screening compound: 3-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea

8002-6420 Screening compound: 3-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea
8002-6420 Screening compound: 3-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 8002-6420
3-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea

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

8002-6420

Molecular Formula

C22H20FN5O5S2 (C22 H20 FN5 O5 S2)

Compound Name

3-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea

IUPAC name

3-{4-[(26-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]thiourea

SMILES

COc1cc(NS(c(cc2)ccc2NC(NC(/C=C/c(cc2)ccc2F)=O)=S)(=O)=O)nc(OC)n1

InChI

InChI=1S/C22H20FN5O5S2/c1-32-20-13-18(25-21(27-20)33-2)28-35(30,31)17-10-8-16(9-11-17)24-22(34)26-19(29)12-5-14-3-6-15(23)7-4-14/h3-13H,1-2H3,(H,25,27,28)(H2,24,26,29,34)

InChI Key

YNBNZXFYMZODIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00320996

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.56

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.943

Distribution Coefficient, logD

0.815

Water Solubility, LogSw

-4.19

Polar Surface Area

107.603

Acid Dissociation Constant (pKa)

4.27

Base Dissociation Constant (pKb)

-0.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

8002-6420 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8002-6420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8002-6420?
Check Price and Availability of 8002-6420, 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 8002-6420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8002-6420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8002-6420
  • 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 8002-6420 available by request