K843-0048 Screening compound: 2-{[2-(4-chlorophenyl)-1-methyl-2-oxoethyl]sulfanyl}-3-[4-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

K843-0048 Screening compound: 2-{[2-(4-chlorophenyl)-1-methyl-2-oxoethyl]sulfanyl}-3-[4-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
K843-0048 Screening compound: 2-{[2-(4-chlorophenyl)-1-methyl-2-oxoethyl]sulfanyl}-3-[4-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K843-0048
2-{[2-(4-chlorophenyl)-1-methyl-2-oxoethyl]sulfanyl}-3-[4-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

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

K843-0048

Molecular Formula

C26H21ClF2N2O3S2 (C26 H21 ClF2 N2 O3 S2)

Compound Name

2-{[2-(4-chlorophenyl)-1-methyl-2-oxoethyl]sulfanyl}-3-[4-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

5-{[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl}-4-[4-(difluoromethoxy)phenyl]-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CC(C(c(cc1)ccc1Cl)=O)SC(N1c(cc2)ccc2OC(F)F)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C26H21ClF2N2O3S2/c1-14(22(32)15-6-8-16(27)9-7-15)35-26-30-23-21(19-4-2-3-5-20(19)36-23)24(33)31(26)17-10-12-18(13-11-17)34-25(28)29/h6-14,25H,2-5H2,1H3/t14-/m0/s1

InChI Key

FOIAENAQGSKZLW-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD02073824

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.05

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.536

Distribution Coefficient, logD

6.536

Water Solubility, LogSw

-6.51

Polar Surface Area

45.326

Acid Dissociation Constant (pKa)

24.58

Base Dissociation Constant (pKb)

1.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

K843-0048 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K843-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K843-0048?
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What is the minimum amount of K843-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K843-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K843-0048
  • 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 K843-0048 available by request