3535-0405 Screening compound: 4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate

3535-0405 Screening compound: 4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-methoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene}-2H-1,3-dithiole-4,5-dicarboxylate
3535-0405 Screening compound: 4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-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 3535-0405
4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-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

3535-0405

Molecular Formula

C27H28N2O8S3 (C27 H28 N2 O8 S3)

Compound Name

4,5-diethyl 2-{1-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-6-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-(25-dioxopyrrolidin-1-yl)acetyl]-6-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(cc(cc2)OC)c2N1C(CN(C(CC1)=O)C1=O)=O)=O

InChI

InChI=1S/C27H28N2O8S3/c1-6-36-24(33)21-22(25(34)37-7-2)40-26(39-21)20-15-12-14(35-5)8-9-16(15)29(27(3,4)23(20)38)19(32)13-28-17(30)10-11-18(28)31/h8-9,12H,6-7,10-11,13H2,1-5H3

InChI Key

KSZHFQHCPCXABU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01958697

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

604.73

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

3.284

Distribution Coefficient, logD

3.284

Water Solubility, LogSw

-3.68

Polar Surface Area

93.310

Acid Dissociation Constant (pKa)

19.84

Base Dissociation Constant (pKb)

-2.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

3535-0405 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 3535-0405 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3535-0405?
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What is the minimum amount of 3535-0405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3535-0405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3535-0405
  • 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 3535-0405 available by request