5731-0022 Screening compound: 3-benzyl-5,5-diethyl-2-(prop-2-en-1-ylsulfanyl)-3H,4H,5H,6H-benzo[h]quinazolin-4-one

5731-0022 Screening compound: 3-benzyl-5,5-diethyl-2-(prop-2-en-1-ylsulfanyl)-3H,4H,5H,6H-benzo[h]quinazolin-4-one
5731-0022 Screening compound: 3-benzyl-5,5-diethyl-2-(prop-2-en-1-ylsulfanyl)-3H,4H,5H,6H-benzo[h]quinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5731-0022
3-benzyl-5,5-diethyl-2-(prop-2-en-1-ylsulfanyl)-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

5731-0022

Molecular Formula

C26H28N2OS (C26 H28 N2 OS)

Compound Name

3-benzyl-5,5-diethyl-2-(prop-2-en-1-ylsulfanyl)-3H,4H,5H,6H-benzo[h]quinazolin-4-one

IUPAC name

3-benzyl-55-diethyl-2-(prop-2-en-1-ylsulfanyl)-3H4H5H6H-benzo[h]quinazolin-4-one

SMILES

CCC(CC)(Cc1c2cccc1)C(C(N1Cc3ccccc3)=O)=C2N=C1SCC=C

InChI

InChI=1S/C26H28N2OS/c1-4-16-30-25-27-23-21-15-11-10-14-20(21)17-26(5-2,6-3)22(23)24(29)28(25)18-19-12-8-7-9-13-19/h4,7-15H,1,5-6,16-18H2,2-3H3

InChI Key

ZONFCYGVXMEYNC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01818428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.59

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.610

Distribution Coefficient, logD

6.610

Water Solubility, LogSw

-5.73

Polar Surface Area

25.900

Acid Dissociation Constant (pKa)

22.99

Base Dissociation Constant (pKb)

3.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

References: we are preparing a list of scientific research reports with 5731-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5731-0022?
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What is the minimum amount of 5731-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5731-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5731-0022
  • 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 5731-0022 available by request