A0018690 Screening compound: 3-(2,6-dimethylphenyl)-6-(2-phenylethyl)-5-{[(pyridin-4-yl)methyl]sulfanyl}-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

A0018690 Screening compound: 3-(2,6-dimethylphenyl)-6-(2-phenylethyl)-5-{[(pyridin-4-yl)methyl]sulfanyl}-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
A0018690 Screening compound: 3-(2,6-dimethylphenyl)-6-(2-phenylethyl)-5-{[(pyridin-4-yl)methyl]sulfanyl}-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound A0018690
3-(2,6-dimethylphenyl)-6-(2-phenylethyl)-5-{[(pyridin-4-yl)methyl]sulfanyl}-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-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

A0018690

Molecular Formula

C27H24N4OS3 (C27 H24 N4 OS3)

Compound Name

3-(2,6-dimethylphenyl)-6-(2-phenylethyl)-5-{[(pyridin-4-yl)methyl]sulfanyl}-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

IUPAC name

3-(26-dimethylphenyl)-6-(2-phenylethyl)-5-{[(pyridin-4-yl)methyl]sulfanyl}-2-sulfanylidene-2H3H6H7H-[13]thiazolo[45-d]pyrimidin-7-one

SMILES

Cc1cccc(C)c1N(C(N=C(N(CCc1ccccc1)C1=O)SCc2ccncc2)=C1S1)C1=S

InChI

InChI=1S/C27H24N4OS3/c1-18-7-6-8-19(2)22(18)31-24-23(35-27(31)33)25(32)30(16-13-20-9-4-3-5-10-20)26(29-24)34-17-21-11-14-28-15-12-21/h3-12,14-15H,13,16-17H2,1-2H3

InChI Key

JMWBHBKEMIRPCF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649107

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.71

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.237

Distribution Coefficient, logD

5.230

Water Solubility, LogSw

-4.93

Polar Surface Area

36.371

Acid Dissociation Constant (pKa)

26.44

Base Dissociation Constant (pKb)

5.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

A0018690 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 A0018690 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0018690?
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What is the minimum amount of A0018690 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0018690
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0018690
  • 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 A0018690 available by request