8013-6286 Screening compound: 4,4,6,8-tetramethyl-5-(pyridine-3-carbonyl)-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

8013-6286 Screening compound: 4,4,6,8-tetramethyl-5-(pyridine-3-carbonyl)-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione
8013-6286 Screening compound: 4,4,6,8-tetramethyl-5-(pyridine-3-carbonyl)-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-6286
4,4,6,8-tetramethyl-5-(pyridine-3-carbonyl)-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

8013-6286

Molecular Formula

C20H18N2OS3 (C20 H18 N2 OS3)

Compound Name

4,4,6,8-tetramethyl-5-(pyridine-3-carbonyl)-1H,4H,5H-[1,2]dithiolo[3,4-c]quinoline-1-thione

IUPAC name

4468-tetramethyl-5-(pyridine-3-carbonyl)-1H4H5H-[12]dithiolo[34-c]quinoline-1-thione

SMILES

CC1(C)N(C(c2cnccc2)=O)c(c(C)cc(C)c2)c2C2=C1SSC2=S

InChI

InChI=1S/C20H18N2OS3/c1-11-8-12(2)16-14(9-11)15-17(25-26-19(15)24)20(3,4)22(16)18(23)13-6-5-7-21-10-13/h5-10H,1-4H3

InChI Key

UJDBQIGSKCXTDD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488028

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.299

Distribution Coefficient, logD

4.299

Water Solubility, LogSw

-4.20

Polar Surface Area

25.109

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8013-6286 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-6286 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-6286?
Check Price and Availability of 8013-6286, 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 8013-6286 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-6286
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-6286
  • 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 8013-6286 available by request