5731-0052 Screening compound: ethyl 2-{3-benzyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate

5731-0052 Screening compound: ethyl 2-{3-benzyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate
5731-0052 Screening compound: ethyl 2-{3-benzyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5731-0052
ethyl 2-{3-benzyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate

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

5731-0052

Molecular Formula

C28H30N2O3S (C28 H30 N2 O3 S)

Compound Name

ethyl 2-{3-benzyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate

IUPAC name

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

SMILES

CCOC(CSC(N1Cc2ccccc2)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O)=O

InChI

InChI=1S/C28H30N2O3S/c1-2-33-23(31)19-34-27-29-25-22-14-8-7-13-21(22)17-28(15-9-4-10-16-28)24(25)26(32)30(27)18-20-11-5-3-6-12-20/h3,5-8,11-14H,2,4,9-10,15-19H2,1H3

InChI Key

FCJSVIDDHBXSTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00320411

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.907

Distribution Coefficient, logD

5.907

Water Solubility, LogSw

-5.26

Polar Surface Area

45.979

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.30

5731-0052 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5731-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5731-0052?
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What is the minimum amount of 5731-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5731-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5731-0052
  • 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 5731-0052 available by request