4477-0748 Screening compound: (2E)-3-(3,4-dimethoxyphenyl)-1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-1-one

4477-0748 Screening compound: (2E)-3-(3,4-dimethoxyphenyl)-1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-1-one
4477-0748 Screening compound: (2E)-3-(3,4-dimethoxyphenyl)-1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4477-0748
(2E)-3-(3,4-dimethoxyphenyl)-1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-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

4477-0748

Molecular Formula

C24H23NO4S3 (C24 H23 NO4 S3)

Compound Name

(2E)-3-(3,4-dimethoxyphenyl)-1-{8-methoxy-4,4-dimethyl-1-sulfanylidene-1H,4H,5H-[1,2]dithiolo[3,4-c]quinolin-5-yl}prop-2-en-1-one

IUPAC name

(2E)-3-(34-dimethoxyphenyl)-1-{8-methoxy-44-dimethyl-1-sulfanylidene-1H4H5H-[12]dithiolo[34-c]quinolin-5-yl}prop-2-en-1-one

SMILES

CC1(C)N(C(/C=C/c(cc2)cc(OC)c2OC)=O)c(ccc(OC)c2)c2C2=C1SSC2=S

InChI

InChI=1S/C24H23NO4S3/c1-24(2)22-21(23(30)32-31-22)16-13-15(27-3)8-9-17(16)25(24)20(26)11-7-14-6-10-18(28-4)19(12-14)29-5/h6-13H,1-5H3

InChI Key

NMCJRFQVVMCCCP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01137940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.65

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

4.858

Distribution Coefficient, logD

4.858

Water Solubility, LogSw

-4.73

Polar Surface Area

36.712

Acid Dissociation Constant (pKa)

30.05

Base Dissociation Constant (pKb)

0.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4477-0748 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4477-0748 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4477-0748?
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What is the minimum amount of 4477-0748 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4477-0748
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4477-0748
  • 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 4477-0748 available by request