3785-0326 Screening compound: 4,5-diethyl 2-[6-methoxy-1-(3-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

3785-0326 Screening compound: 4,5-diethyl 2-[6-methoxy-1-(3-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
3785-0326 Screening compound: 4,5-diethyl 2-[6-methoxy-1-(3-methoxybenzoyl)-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 3785-0326
4,5-diethyl 2-[6-methoxy-1-(3-methoxybenzoyl)-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

3785-0326

Molecular Formula

C29H29NO7S3 (C29 H29 NO7 S3)

Compound Name

4,5-diethyl 2-[6-methoxy-1-(3-methoxybenzoyl)-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-diethyl 2-[6-methoxy-1-(3-methoxybenzoyl)-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(c1cc(OC)ccc1)=O)=O

InChI

InChI=1S/C29H29NO7S3/c1-7-36-26(32)22-23(27(33)37-8-2)40-28(39-22)21-19-15-18(35-6)12-13-20(19)30(29(3,4)24(21)38)25(31)16-10-9-11-17(14-16)34-5/h9-15H,7-8H2,1-6H3

InChI Key

INXVFIVEGKRXAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02234917

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

599.75

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.212

Distribution Coefficient, logD

6.212

Water Solubility, LogSw

-5.60

Polar Surface Area

71.029

Acid Dissociation Constant (pKa)

29.90

Base Dissociation Constant (pKb)

-5.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

3785-0326 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 3785-0326 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3785-0326?
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What is the minimum amount of 3785-0326 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3785-0326
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3785-0326
  • 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 3785-0326 available by request