3389-1243 Screening compound: 5-(2-chlorobenzoyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

3389-1243 Screening compound: 5-(2-chlorobenzoyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
3389-1243 Screening compound: 5-(2-chlorobenzoyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3389-1243
5-(2-chlorobenzoyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

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

3389-1243

Molecular Formula

C21H18ClNO2S3 (C21 H18 ClNO2 S3)

Compound Name

5-(2-chlorobenzoyl)-8-ethoxy-4,4-dimethyl-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

IUPAC name

5-(2-chlorobenzoyl)-8-ethoxy-44-dimethyl-1H4H5H-[12]dithiolo[34-c]quinoline-1-thione

SMILES

CCOc(cc1)cc(C2=C(C3(C)C)SSC2=S)c1N3C(c(cccc1)c1Cl)=O

InChI

InChI=1S/C21H18ClNO2S3/c1-4-25-12-9-10-16-14(11-12)17-18(27-28-20(17)26)21(2,3)23(16)19(24)13-7-5-6-8-15(13)22/h5-11H,4H2,1-3H3

InChI Key

ACBJVAVYFVRNML-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01156251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.03

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.331

Distribution Coefficient, logD

5.331

Water Solubility, LogSw

-5.73

Polar Surface Area

21.558

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-5.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

3389-1243 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3389-1243 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3389-1243?
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What is the minimum amount of 3389-1243 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3389-1243
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3389-1243
  • 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 3389-1243 available by request