4222-0117 Screening compound: 3-ethyl-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one

4222-0117 Screening compound: 3-ethyl-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one
4222-0117 Screening compound: 3-ethyl-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4222-0117
3-ethyl-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-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

4222-0117

Molecular Formula

C19H22N2OS (C19 H22 N2 OS)

Compound Name

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

IUPAC name

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

SMILES

CCN1C(SC)=NC(c2c(CC34CCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C19H22N2OS/c1-3-21-17(22)15-16(20-18(21)23-2)14-9-5-4-8-13(14)12-19(15)10-6-7-11-19/h4-5,8-9H,3,6-7,10-12H2,1-2H3

InChI Key

ZKENJIDWQACMEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01556974

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.46

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

4.030

Distribution Coefficient, logD

4.030

Water Solubility, LogSw

-4.13

Polar Surface Area

26.183

Acid Dissociation Constant (pKa)

22.99

Base Dissociation Constant (pKb)

3.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.40

4222-0117 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 4222-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4222-0117?
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What is the minimum amount of 4222-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4222-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4222-0117
  • 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 4222-0117 available by request