3390-0120 Screening compound: 4,5-dimethyl 2-[2,2,6-trimethyl-1-(pyridine-3-carbonyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

3390-0120 Screening compound: 4,5-dimethyl 2-[2,2,6-trimethyl-1-(pyridine-3-carbonyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
3390-0120 Screening compound: 4,5-dimethyl 2-[2,2,6-trimethyl-1-(pyridine-3-carbonyl)-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 3390-0120
4,5-dimethyl 2-[2,2,6-trimethyl-1-(pyridine-3-carbonyl)-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

3390-0120

Molecular Formula

C25H22N2O5S3 (C25 H22 N2 O5 S3)

Compound Name

4,5-dimethyl 2-[2,2,6-trimethyl-1-(pyridine-3-carbonyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-dimethyl 2-[226-trimethyl-1-(pyridine-3-carbonyl)-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene]-2H-13-dithiole-45-dicarboxylate

SMILES

CC(C)(C1=S)N(C(c2cnccc2)=O)c(ccc(C)c2)c2C1=C1SC(C(OC)=O)=C(C(OC)=O)S1

InChI

InChI=1S/C25H22N2O5S3/c1-13-8-9-16-15(11-13)17(24-34-18(22(29)31-4)19(35-24)23(30)32-5)20(33)25(2,3)27(16)21(28)14-7-6-10-26-12-14/h6-12H,1-5H3

InChI Key

CNSLZMLWOFFRCD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01975668

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.66

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.388

Distribution Coefficient, logD

4.388

Water Solubility, LogSw

-4.24

Polar Surface Area

66.300

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

3390-0120 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 3390-0120 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3390-0120?
Check Price and Availability of 3390-0120, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3390-0120 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3390-0120
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3390-0120
  • 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 3390-0120 available by request