4477-0200 Screening compound: 4,5-dimethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate

4477-0200 Screening compound: 4,5-dimethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate
4477-0200 Screening compound: 4,5-dimethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4477-0200
4,5-dimethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate

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

4477-0200

Molecular Formula

C24H27NO6S3 (C24 H27 NO6 S3)

Compound Name

4,5-dimethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene)-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-dimethyl 2-(1-butanoyl-6-ethoxy-22-dimethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene)-2H-13-dithiole-45-dicarboxylate

SMILES

CCCC(N(C(C)(C)C1=S)c(ccc(OCC)c2)c2C1=C1SC(C(OC)=O)=C(C(OC)=O)S1)=O

InChI

InChI=1S/C24H27NO6S3/c1-7-9-16(26)25-15-11-10-13(31-8-2)12-14(15)17(20(32)24(25,3)4)23-33-18(21(27)29-5)19(34-23)22(28)30-6/h10-12H,7-9H2,1-6H3

InChI Key

XPGPHFVGYGLCFE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00808932

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.68

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.386

Distribution Coefficient, logD

5.386

Water Solubility, LogSw

-5.52

Polar Surface Area

63.650

Acid Dissociation Constant (pKa)

23.46

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

4477-0200 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4477-0200 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4477-0200?
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What is the minimum amount of 4477-0200 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4477-0200
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4477-0200
  • 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 4477-0200 available by request