4112-0800 Screening compound: 2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

4112-0800 Screening compound: 2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
4112-0800 Screening compound: 2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-0800
2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-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

4112-0800

Molecular Formula

C25H22N2O4S2 (C25 H22 N2 O4 S2)

Compound Name

2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

10-{[2-(34-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-11-phenyl-7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)9-trien-12-one

SMILES

COc(ccc(C(CSC(N1c2ccccc2)=Nc(sc2c3CCC2)c3C1=O)=O)c1)c1OC

InChI

InChI=1S/C25H22N2O4S2/c1-30-19-12-11-15(13-20(19)31-2)18(28)14-32-25-26-23-22(17-9-6-10-21(17)33-23)24(29)27(25)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3

InChI Key

WRIFJNPXHYTFHA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02361430

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.477

Distribution Coefficient, logD

4.477

Water Solubility, LogSw

-4.60

Polar Surface Area

53.856

Acid Dissociation Constant (pKa)

20.09

Base Dissociation Constant (pKb)

0.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

4112-0800 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4112-0800 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-0800?
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What is the minimum amount of 4112-0800 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-0800
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-0800
  • 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 4112-0800 available by request