3807-4420 Screening compound: 2-(1,3-benzothiazol-2-yloxy)-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

3807-4420 Screening compound: 2-(1,3-benzothiazol-2-yloxy)-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one
3807-4420 Screening compound: 2-(1,3-benzothiazol-2-yloxy)-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3807-4420
2-(1,3-benzothiazol-2-yloxy)-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

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

3807-4420

Molecular Formula

C23H20N2O3S4 (C23 H20 N2 O3 S4)

Compound Name

2-(1,3-benzothiazol-2-yloxy)-1-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}ethan-1-one

IUPAC name

2-(13-benzothiazol-2-yloxy)-1-{8-ethoxy-44-dimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}ethan-1-one

SMILES

CCOc(cc1)cc(C2=C(C3(C)C)SSC2=S)c1N3C(COc1nc(cccc2)c2s1)=O

InChI

InChI=1S/C23H20N2O3S4/c1-4-27-13-9-10-16-14(11-13)19-20(31-32-21(19)29)23(2,3)25(16)18(26)12-28-22-24-15-7-5-6-8-17(15)30-22/h5-11H,4,12H2,1-3H3

InChI Key

QSIYLDANUHUJOG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01171397

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.69

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.624

Distribution Coefficient, logD

5.624

Water Solubility, LogSw

-5.49

Polar Surface Area

40.040

Acid Dissociation Constant (pKa)

19.46

Base Dissociation Constant (pKb)

-0.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

3807-4420 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 3807-4420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3807-4420?
Check Price and Availability of 3807-4420, 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 3807-4420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3807-4420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3807-4420
  • 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 3807-4420 available by request