3456-2019 Screening compound: 4,5-dimethyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

3456-2019 Screening compound: 4,5-dimethyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
3456-2019 Screening compound: 4,5-dimethyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-6-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 3456-2019
4,5-dimethyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-6-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

3456-2019

Molecular Formula

C29H24ClNO6S4 (C29 H24 ClNO6 S4)

Compound Name

4,5-dimethyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-6-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-(3-chloro-1-benzothiophene-2-carbonyl)-6-ethoxy-22-dimethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene]-2H-13-dithiole-45-dicarboxylate

SMILES

CCOc(cc1)cc(C(C(C2(C)C)=S)=C3SC(C(OC)=O)=C(C(OC)=O)S3)c1N2C(c(sc1c2cccc1)c2Cl)=O

InChI

InChI=1S/C29H24ClNO6S4/c1-6-37-14-11-12-17-16(13-14)19(28-40-22(26(33)35-4)23(41-28)27(34)36-5)24(38)29(2,3)31(17)25(32)21-20(30)15-9-7-8-10-18(15)39-21/h7-13H,6H2,1-5H3

InChI Key

IJESUCLORDKNMP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01945284

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

646.23

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

7.522

Distribution Coefficient, logD

7.522

Water Solubility, LogSw

-6.50

Polar Surface Area

64.653

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-3.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

3456-2019 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 3456-2019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3456-2019?
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What is the minimum amount of 3456-2019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3456-2019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3456-2019
  • 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 3456-2019 available by request