4222-0076 Screening compound: 3-ethyl-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

4222-0076 Screening compound: 3-ethyl-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
4222-0076 Screening compound: 3-ethyl-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4222-0076
3-ethyl-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-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

4222-0076

Molecular Formula

C20H24N2OS (C20 H24 N2 OS)

Compound Name

3-ethyl-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

IUPAC name

3-ethyl-2-(methylsulfanyl)-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-4-one

SMILES

CCN1C(SC)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C20H24N2OS/c1-3-22-18(23)16-17(21-19(22)24-2)15-10-6-5-9-14(15)13-20(16)11-7-4-8-12-20/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3

InChI Key

AFGDRVXPCMLENL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01556623

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.468

Distribution Coefficient, logD

4.468

Water Solubility, LogSw

-4.37

Polar Surface Area

25.817

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

4.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

4222-0076 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

CNS BBB Library (22607 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system

References: we are preparing a list of scientific research reports with 4222-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4222-0076?
Check Price and Availability of 4222-0076, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4222-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4222-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4222-0076
  • 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 4222-0076 available by request