D468-0953 Screening compound: 3-(4-{[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl}-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

D468-0953 Screening compound: 3-(4-{[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]sulfanyl}-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
D468-0953 Screening compound: 3-(4-{[2-(4-fluoro-3-methylphenyl)-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 D468-0953
3-(4-{[2-(4-fluoro-3-methylphenyl)-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

D468-0953

Molecular Formula

C20H21FN2O4S2 (C20 H21 FN2 O4 S2)

Compound Name

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

SMILES

Cc(cc(cc1)C(CSC(C(CCC2)=C2N2C(CC3)CS3(=O)=O)=NC2=O)=O)c1F

InChI

InChI=1S/C20H21FN2O4S2/c1-12-9-13(5-6-16(12)21)18(24)10-28-19-15-3-2-4-17(15)23(20(25)22-19)14-7-8-29(26,27)11-14/h5-6,9,14H,2-4,7-8,10-11H2,1H3/t14-/m1/s1

InChI Key

BJKUHIWAYMULRF-CQSZACIVSA-N

MDL Number (MFCD)

MFCD27588223

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.53

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

1.920

Distribution Coefficient, logD

1.920

Water Solubility, LogSw

-2.50

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

45.00

D468-0953 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D468-0953 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D468-0953?
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What is the minimum amount of D468-0953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D468-0953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D468-0953
  • 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 D468-0953 available by request