3389-1064 Screening compound: 4,5-diethyl 2-[2,2,6-trimethyl-1-(4-nitrobenzoyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

3389-1064 Screening compound: 4,5-diethyl 2-[2,2,6-trimethyl-1-(4-nitrobenzoyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
3389-1064 Screening compound: 4,5-diethyl 2-[2,2,6-trimethyl-1-(4-nitrobenzoyl)-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 3389-1064
4,5-diethyl 2-[2,2,6-trimethyl-1-(4-nitrobenzoyl)-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

3389-1064

Molecular Formula

C28H26N2O7S3 (C28 H26 N2 O7 S3)

Compound Name

4,5-diethyl 2-[2,2,6-trimethyl-1-(4-nitrobenzoyl)-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-diethyl 2-[226-trimethyl-1-(4-nitrobenzoyl)-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene]-2H-13-dithiole-45-dicarboxylate

SMILES

CCOC(C(S1)=C(C(OCC)=O)SC1=C(C(C1(C)C)=S)c(cc(C)cc2)c2N1C(c(cc1)ccc1[N+]([O-])=O)=O)=O

InChI

InChI=1S/C28H26N2O7S3/c1-6-36-25(32)21-22(26(33)37-7-2)40-27(39-21)20-18-14-15(3)8-13-19(18)29(28(4,5)23(20)38)24(31)16-9-11-17(12-10-16)30(34)35/h8-14H,6-7H2,1-5H3

InChI Key

MEKOYLJROUFUSE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01137946

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

598.72

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.450

Distribution Coefficient, logD

6.450

Water Solubility, LogSw

-5.58

Polar Surface Area

89.323

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-5.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

3389-1064 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3389-1064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3389-1064?
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What is the minimum amount of 3389-1064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3389-1064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3389-1064
  • 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 3389-1064 available by request