3966-1002 Screening compound: 9-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-8-(4-methoxyphenyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-one

3966-1002 Screening compound: 9-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-8-(4-methoxyphenyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-one
3966-1002 Screening compound: 9-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-8-(4-methoxyphenyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-1002
9-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-8-(4-methoxyphenyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-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

3966-1002

Molecular Formula

C29H21ClN2O3S2 (C29 H21 ClN2 O3 S2)

Compound Name

9-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-8-(4-methoxyphenyl)-5,8-dihydronaphtho[2',1':4,5]thieno[2,3-d]pyrimidin-7(6H)-one

IUPAC name

14-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-13-(4-methoxyphenyl)-17-thia-1315-diazatetracyclo[8.7.0.0^{27}.0^{1116}]heptadeca-1(10)2(7)3511(16)14-hexaen-12-one

SMILES

COc(cc1)ccc1N1C(SCC(c(cc2)ccc2Cl)=O)=Nc(sc-2c3CCc4c2cccc4)c3C1=O

InChI

InChI=1S/C29H21ClN2O3S2/c1-35-21-13-11-20(12-14-21)32-28(34)25-23-15-8-17-4-2-3-5-22(17)26(23)37-27(25)31-29(32)36-16-24(33)18-6-9-19(30)10-7-18/h2-7,9-14H,8,15-16H2,1H3

InChI Key

HWUVFYZYIHISRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01992675

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.08

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.723

Distribution Coefficient, logD

6.723

Water Solubility, LogSw

-6.38

Polar Surface Area

45.502

Acid Dissociation Constant (pKa)

23.47

Base Dissociation Constant (pKb)

4.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.80

3966-1002 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3966-1002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-1002?
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What is the minimum amount of 3966-1002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-1002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-1002
  • 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 3966-1002 available by request