Y500-8091 Screening compound: [(3-methyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)sulfanyl]acetonitrile

Y500-8091 Screening compound: [(3-methyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)sulfanyl]acetonitrile
Y500-8091 Screening compound: [(3-methyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)sulfanyl]acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-8091
[(3-methyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-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

Y500-8091

Molecular Formula

C20H21N3OS (C20 H21 N3 OS)

Compound Name

[(3-methyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)sulfanyl]acetonitrile

IUPAC name

2-{3-methyl-4-oxo-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-2-ylsulfanyl}acetonitrile

SMILES

CN1C(SCC#N)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C20H21N3OS/c1-23-18(24)16-17(22-19(23)25-12-11-21)15-8-4-3-7-14(15)13-20(16)9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-10,12-13H2,1H3

InChI Key

BWFYBPCGDRGUSQ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.426

Distribution Coefficient, logD

3.425

Water Solubility, LogSw

-3.70

Polar Surface Area

43.350

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

4.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

Y500-8091 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with Y500-8091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-8091?
Check Price and Availability of Y500-8091, 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 Y500-8091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-8091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-8091
  • 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 Y500-8091 available by request