D468-0921 Screening compound: 3-(4-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

D468-0921 Screening compound: 3-(4-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
D468-0921 Screening compound: 3-(4-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D468-0921
3-(4-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

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

D468-0921

Molecular Formula

C19H19BrN2O4S2 (C19 H19 BrN2 O4 S2)

Compound Name

3-(4-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

3-(4-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-2-oxo-1H2H5H6H7H-cyclopenta[d]pyrimidin-1-yl)-1lambda6-thiolane-11-dione

SMILES

O=C(CSC(C(CCC1)=C1N1C(CC2)CS2(=O)=O)=NC1=O)c(cc1)ccc1Br

InChI

InChI=1S/C19H19BrN2O4S2/c20-13-6-4-12(5-7-13)17(23)10-27-18-15-2-1-3-16(15)22(19(24)21-18)14-8-9-28(25,26)11-14/h4-7,14H,1-3,8-11H2/t14-/m0/s1

InChI Key

YWLFEGLAWHXDTN-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD12920014

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.063

Distribution Coefficient, logD

2.063

Water Solubility, LogSw

-2.42

Polar Surface Area

65.391

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

0.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

D468-0921 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D468-0921 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D468-0921?
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What is the minimum amount of D468-0921 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D468-0921
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D468-0921
  • 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 D468-0921 available by request