A0062696 Screening compound: 3-PHENETHYL-6-PHENYL-2,5-DITHIOXO-2,3,5,6-TETRAHYDRO[1,3]THIAZOLO[4,5-D]PYRIMIDIN-7(4H)-ONE

A0062696 Screening compound: 3-PHENETHYL-6-PHENYL-2,5-DITHIOXO-2,3,5,6-TETRAHYDRO[1,3]THIAZOLO[4,5-D]PYRIMIDIN-7(4H)-ONE
A0062696 Screening compound: 3-PHENETHYL-6-PHENYL-2,5-DITHIOXO-2,3,5,6-TETRAHYDRO[1,3]THIAZOLO[4,5-D]PYRIMIDIN-7(4H)-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062696
3-PHENETHYL-6-PHENYL-2,5-DITHIOXO-2,3,5,6-TETRAHYDRO[1,3]THIAZOLO[4,5-D]PYRIMIDIN-7(4H)-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

A0062696

Molecular Formula

C19H15N3OS3 (C19 H15 N3 OS3)

Compound Name

3-PHENETHYL-6-PHENYL-2,5-DITHIOXO-2,3,5,6-TETRAHYDRO[1,3]THIAZOLO[4,5-D]PYRIMIDIN-7(4H)-ONE

IUPAC name

6-phenyl-3-(2-phenylethyl)-25-disulfanylidene-2H3H4H5H6H7H-[13]thiazolo[45-d]pyrimidin-7-one

SMILES

O=C(C(S1)=C(N2)N(CCc3ccccc3)C1=S)N(c1ccccc1)C2=S

InChI

InChI=1S/C19H15N3OS3/c23-17-15-16(20-18(24)22(17)14-9-5-2-6-10-14)21(19(25)26-15)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,20,24)

InChI Key

YIYJZJCNJNUCLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112586

Chemical and Physical Properties

Saltdata

(C2H5)3N

Molecular Weight

397.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.005

Distribution Coefficient, logD

4.005

Water Solubility, LogSw

-4.26

Polar Surface Area

29.091

Acid Dissociation Constant (pKa)

11.29

Base Dissociation Constant (pKb)

-2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.53

A0062696 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 A0062696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062696?
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What is the minimum amount of A0062696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062696
  • 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 A0062696 available by request