4184-0072 Screening compound: 2-(ethylsulfanyl)-3-(prop-2-en-1-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

4184-0072 Screening compound: 2-(ethylsulfanyl)-3-(prop-2-en-1-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
4184-0072 Screening compound: 2-(ethylsulfanyl)-3-(prop-2-en-1-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4184-0072
2-(ethylsulfanyl)-3-(prop-2-en-1-yl)-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

4184-0072

Molecular Formula

C22H26N2OS (C22 H26 N2 OS)

Compound Name

2-(ethylsulfanyl)-3-(prop-2-en-1-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

IUPAC name

2-(ethylsulfanyl)-3-(prop-2-en-1-yl)-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-4-one

SMILES

CCSC(N1CC=C)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C22H26N2OS/c1-3-14-24-20(25)18-19(23-21(24)26-4-2)17-11-7-6-10-16(17)15-22(18)12-8-5-9-13-22/h3,6-7,10-11H,1,4-5,8-9,12-15H2,2H3

InChI Key

MKWLCZYAOSMEBX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01175035

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.168

Distribution Coefficient, logD

5.168

Water Solubility, LogSw

-4.82

Polar Surface Area

26.071

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

2.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

4184-0072 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 4184-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4184-0072?
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What is the minimum amount of 4184-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4184-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4184-0072
  • 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 4184-0072 available by request