4477-1013 Screening compound: ethyl 2-[(4Z)-6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4-carboxylate

4477-1013 Screening compound: ethyl 2-[(4Z)-6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4-carboxylate
4477-1013 Screening compound: ethyl 2-[(4Z)-6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4477-1013
ethyl 2-[(4Z)-6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4-carboxylate

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

4477-1013

Molecular Formula

C24H29NO4S3 (C24 H29 NO4 S3)

Compound Name

ethyl 2-[(4Z)-6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4-carboxylate

IUPAC name

ethyl 2-[(4Z)-6-ethoxy-22-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene]-2H-13-dithiole-4-carboxylate

SMILES

CCOC(C(S1)=CS/C1=C(/C(C1(C)C)=S)\c(cc(cc2)OCC)c2N1C(CC(C)C)=O)=O

InChI

InChI=1S/C24H29NO4S3/c1-7-28-15-9-10-17-16(12-15)20(23-31-13-18(32-23)22(27)29-8-2)21(30)24(5,6)25(17)19(26)11-14(3)4/h9-10,12-14H,7-8,11H2,1-6H3

InChI Key

SETJZVGYOVVJDH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01326014

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.7

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.082

Distribution Coefficient, logD

6.082

Water Solubility, LogSw

-5.55

Polar Surface Area

42.056

Acid Dissociation Constant (pKa)

23.81

Base Dissociation Constant (pKb)

-3.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

4477-1013 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4477-1013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4477-1013?
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What is the minimum amount of 4477-1013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4477-1013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4477-1013
  • 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 4477-1013 available by request