3389-1873 Screening compound: ethyl 2-oxo-2-{4,4,7,8-tetramethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}acetate

3389-1873 Screening compound: ethyl 2-oxo-2-{4,4,7,8-tetramethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}acetate
3389-1873 Screening compound: ethyl 2-oxo-2-{4,4,7,8-tetramethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3389-1873
ethyl 2-oxo-2-{4,4,7,8-tetramethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}acetate

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

3389-1873

Molecular Formula

C18H19NO3S3 (C18 H19 NO3 S3)

Compound Name

ethyl 2-oxo-2-{4,4,7,8-tetramethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}acetate

IUPAC name

ethyl 2-oxo-2-{4478-tetramethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}acetate

SMILES

CCOC(C(N(C1(C)C)c(cc(C)c(C)c2)c2C2=C1SSC2=S)=O)=O

InChI

InChI=1S/C18H19NO3S3/c1-6-22-16(21)15(20)19-12-8-10(3)9(2)7-11(12)13-14(18(19,4)5)24-25-17(13)23/h7-8H,6H2,1-5H3

InChI Key

XVNLUXPKYFEZEV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01796124

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.292

Distribution Coefficient, logD

4.292

Water Solubility, LogSw

-4.31

Polar Surface Area

35.460

Acid Dissociation Constant (pKa)

28.43

Base Dissociation Constant (pKb)

0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

3389-1873 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 3389-1873 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3389-1873?
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What is the minimum amount of 3389-1873 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3389-1873
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3389-1873
  • 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 3389-1873 available by request