4469-0559 Screening compound: 2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

4469-0559 Screening compound: 2-{[2-oxo-2-(2-thienyl)ethyl]sulfanyl}-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
4469-0559 Screening compound: 2-{[2-oxo-2-(2-thienyl)ethyl]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 4469-0559
2-{[2-oxo-2-(2-thienyl)ethyl]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

4469-0559

Molecular Formula

C21H16N2O2S3 (C21 H16 N2 O2 S3)

Compound Name

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

IUPAC name

10-{[2-oxo-2-(thiophen-2-yl)ethyl]sulfanyl}-11-phenyl-7-thia-911-diazatricyclo[6.4.0.0^{26}]dodeca-1(8)2(6)9-trien-12-one

SMILES

O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCC2)c3C1=O)c1cccs1

InChI

InChI=1S/C21H16N2O2S3/c24-15(17-10-5-11-26-17)12-27-21-22-19-18(14-8-4-9-16(14)28-19)20(25)23(21)13-6-2-1-3-7-13/h1-3,5-7,10-11H,4,8-9,12H2

InChI Key

IMKURQQTMQNGRL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01044538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.620

Distribution Coefficient, logD

4.620

Water Solubility, LogSw

-4.76

Polar Surface Area

39.614

Acid Dissociation Constant (pKa)

20.09

Base Dissociation Constant (pKb)

0.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

4469-0559 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 4469-0559 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4469-0559?
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What is the minimum amount of 4469-0559 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4469-0559
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4469-0559
  • 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 4469-0559 available by request