3535-0404 Screening compound: 4,5-diethyl 2-{1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate

3535-0404 Screening compound: 4,5-diethyl 2-{1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate
3535-0404 Screening compound: 4,5-diethyl 2-{1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-8-methoxy-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 3535-0404
4,5-diethyl 2-{1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-8-methoxy-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

3535-0404

Molecular Formula

C31H28N2O8S3 (C31 H28 N2 O8 S3)

Compound Name

4,5-diethyl 2-{1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-8-methoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-diethyl 2-{1-[2-(13-dioxo-23-dihydro-1H-isoindol-2-yl)acetyl]-8-methoxy-22-dimethyl-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(cccc2OC)c2N1C(CN(C(c1c2cccc1)=O)C2=O)=O)=O

InChI

InChI=1S/C31H28N2O8S3/c1-6-40-28(37)23-24(29(38)41-7-2)44-30(43-23)21-18-13-10-14-19(39-5)22(18)33(31(3,4)25(21)42)20(34)15-32-26(35)16-11-8-9-12-17(16)27(32)36/h8-14H,6-7,15H2,1-5H3

InChI Key

XPCOFXFPWVPOKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01960254

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

652.77

Hydrogen Bond Acceptors Count

17.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.999

Distribution Coefficient, logD

4.999

Water Solubility, LogSw

-4.71

Polar Surface Area

93.726

Acid Dissociation Constant (pKa)

23.07

Base Dissociation Constant (pKb)

-3.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.00

References: we are preparing a list of scientific research reports with 3535-0404 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3535-0404?
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What is the minimum amount of 3535-0404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3535-0404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3535-0404
  • 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 3535-0404 available by request