A0018640 Screening compound: 2-{[3-(2,6-dimethylphenyl)-7-oxo-6-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl}acetonitrile

A0018640 Screening compound: 2-{[3-(2,6-dimethylphenyl)-7-oxo-6-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl}acetonitrile
A0018640 Screening compound: 2-{[3-(2,6-dimethylphenyl)-7-oxo-6-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl}acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound A0018640
2-{[3-(2,6-dimethylphenyl)-7-oxo-6-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl}acetonitrile

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

A0018640

Molecular Formula

C23H20N4OS3 (C23 H20 N4 OS3)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C23H20N4OS3/c1-15-7-6-8-16(2)18(15)27-20-19(31-23(27)29)21(28)26(22(25-20)30-14-12-24)13-11-17-9-4-3-5-10-17/h3-10H,11,13-14H2,1-2H3

InChI Key

HJTNMBIDZNSAPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649102

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.64

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

4.857

Distribution Coefficient, logD

4.857

Water Solubility, LogSw

-4.62

Polar Surface Area

44.706

Acid Dissociation Constant (pKa)

26.44

Base Dissociation Constant (pKb)

-11.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

A0018640 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 A0018640 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0018640?
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What is the minimum amount of A0018640 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0018640
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0018640
  • 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 A0018640 available by request