3389-2788 Screening compound: 4,5-dimethyl 2-[1-(2,4-dichlorobenzoyl)-8-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

3389-2788 Screening compound: 4,5-dimethyl 2-[1-(2,4-dichlorobenzoyl)-8-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
3389-2788 Screening compound: 4,5-dimethyl 2-[1-(2,4-dichlorobenzoyl)-8-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3389-2788
4,5-dimethyl 2-[1-(2,4-dichlorobenzoyl)-8-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

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

3389-2788

Molecular Formula

C27H23Cl2NO6S3 (C27 H23 Cl2 NO6 S3)

Compound Name

4,5-dimethyl 2-[1-(2,4-dichlorobenzoyl)-8-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-dimethyl 2-[1-(24-dichlorobenzoyl)-8-ethoxy-22-dimethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene]-2H-13-dithiole-45-dicarboxylate

SMILES

CCOc(cccc1C(C(C2(C)C)=S)=C3SC(C(OC)=O)=C(C(OC)=O)S3)c1N2C(c(ccc(Cl)c1)c1Cl)=O

InChI

InChI=1S/C27H23Cl2NO6S3/c1-6-36-17-9-7-8-15-18(26-38-20(24(32)34-4)21(39-26)25(33)35-5)22(37)27(2,3)30(19(15)17)23(31)14-11-10-13(28)12-16(14)29/h7-12H,6H2,1-5H3

InChI Key

AZAVACQVPJYWOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01560891

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

624.59

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.545

Distribution Coefficient, logD

6.545

Water Solubility, LogSw

-6.26

Polar Surface Area

65.150

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-6.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

3389-2788 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3389-2788 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3389-2788?
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What is the minimum amount of 3389-2788 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3389-2788
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3389-2788
  • 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 3389-2788 available by request