3391-6987 Screening compound: 4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2,6-trimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate

3391-6987 Screening compound: 4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2,6-trimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate
3391-6987 Screening compound: 4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2,6-trimethyl-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 3391-6987
4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2,6-trimethyl-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

3391-6987

Molecular Formula

C27H28N2O7S3 (C27 H28 N2 O7 S3)

Compound Name

4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-2,2,6-trimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-diethyl 2-{1-[2-(25-dioxopyrrolidin-1-yl)acetyl]-226-trimethyl-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(CN(C(CC1)=O)C1=O)=O)=O

InChI

InChI=1S/C27H28N2O7S3/c1-6-35-24(33)21-22(25(34)36-7-2)39-26(38-21)20-15-12-14(3)8-9-16(15)29(27(4,5)23(20)37)19(32)13-28-17(30)10-11-18(28)31/h8-9,12H,6-7,10-11,13H2,1-5H3

InChI Key

WLXSWVXVIZLOHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01956501

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

588.73

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

3.575

Distribution Coefficient, logD

3.575

Water Solubility, LogSw

-3.77

Polar Surface Area

85.766

Acid Dissociation Constant (pKa)

19.84

Base Dissociation Constant (pKb)

-2.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

References: we are preparing a list of scientific research reports with 3391-6987 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3391-6987
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3391-6987
  • 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 3391-6987 available by request