8009-6651 Screening compound: 3-benzyl-5,5-dimethyl-2-(methylsulfanyl)-3H,4H,5H,6H-benzo[h]quinazolin-4-one

8009-6651 Screening compound: 3-benzyl-5,5-dimethyl-2-(methylsulfanyl)-3H,4H,5H,6H-benzo[h]quinazolin-4-one
8009-6651 Screening compound: 3-benzyl-5,5-dimethyl-2-(methylsulfanyl)-3H,4H,5H,6H-benzo[h]quinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-6651
3-benzyl-5,5-dimethyl-2-(methylsulfanyl)-3H,4H,5H,6H-benzo[h]quinazolin-4-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

8009-6651

Molecular Formula

C22H22N2OS (C22 H22 N2 OS)

Compound Name

3-benzyl-5,5-dimethyl-2-(methylsulfanyl)-3H,4H,5H,6H-benzo[h]quinazolin-4-one

IUPAC name

3-benzyl-55-dimethyl-2-(methylsulfanyl)-3H4H5H6H-benzo[h]quinazolin-4-one

SMILES

CC(C)(Cc1c2cccc1)C(C(N1Cc3ccccc3)=O)=C2N=C1SC

InChI

InChI=1S/C22H22N2OS/c1-22(2)13-16-11-7-8-12-17(16)19-18(22)20(25)24(21(23-19)26-3)14-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3

InChI Key

VRJVQLFXTQPDQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01175020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.280

Distribution Coefficient, logD

5.279

Water Solubility, LogSw

-5.19

Polar Surface Area

25.900

Acid Dissociation Constant (pKa)

23.57

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

8009-6651 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 8009-6651 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-6651?
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What is the minimum amount of 8009-6651 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-6651
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-6651
  • 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 8009-6651 available by request