4151-0500 Screening compound: 2-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-oxoethyl morpholine-4-carbodithioate

4151-0500 Screening compound: 2-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-oxoethyl morpholine-4-carbodithioate
4151-0500 Screening compound: 2-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-oxoethyl morpholine-4-carbodithioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4151-0500
2-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-oxoethyl morpholine-4-carbodithioate

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

4151-0500

Molecular Formula

C21H24N2O3S5 (C21 H24 N2 O3 S5)

Compound Name

2-{8-ethoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}-2-oxoethyl morpholine-4-carbodithioate

IUPAC name

2-{8-ethoxy-44-dimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}-2-oxoethyl morpholine-4-carbodithioate

SMILES

CCOc(cc1)cc(C2=C(C3(C)C)SSC2=S)c1N3C(CSC(N1CCOCC1)=S)=O

InChI

InChI=1S/C21H24N2O3S5/c1-4-26-13-5-6-15-14(11-13)17-18(30-31-19(17)27)21(2,3)23(15)16(24)12-29-20(28)22-7-9-25-10-8-22/h5-6,11H,4,7-10,12H2,1-3H3

InChI Key

SIBVHIWGNQHRKT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02817281

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.76

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.198

Distribution Coefficient, logD

4.198

Water Solubility, LogSw

-4.23

Polar Surface Area

32.031

Acid Dissociation Constant (pKa)

29.09

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

4151-0500 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 4151-0500 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4151-0500?
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What is the minimum amount of 4151-0500 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4151-0500
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4151-0500
  • 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 4151-0500 available by request