8010-4726 Screening compound: 4,5-diethyl 2-[1-(4-tert-butylbenzoyl)-6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

8010-4726 Screening compound: 4,5-diethyl 2-[1-(4-tert-butylbenzoyl)-6-ethoxy-2,2-dimethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
8010-4726 Screening compound: 4,5-diethyl 2-[1-(4-tert-butylbenzoyl)-6-ethoxy-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 8010-4726
4,5-diethyl 2-[1-(4-tert-butylbenzoyl)-6-ethoxy-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

8010-4726

Molecular Formula

C33H37NO6S3 (C33 H37 NO6 S3)

Compound Name

4,5-diethyl 2-[1-(4-tert-butylbenzoyl)-6-ethoxy-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-(4-tert-butylbenzoyl)-6-ethoxy-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)OCC)c2N1C(c1ccc(C(C)(C)C)cc1)=O)=O

InChI

InChI=1S/C33H37NO6S3/c1-9-38-21-16-17-23-22(18-21)24(31-42-25(29(36)39-10-2)26(43-31)30(37)40-11-3)27(41)33(7,8)34(23)28(35)19-12-14-20(15-13-19)32(4,5)6/h12-18H,9-11H2,1-8H3

InChI Key

HCHAFMNKWUMOFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01859378

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

639.86

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

8.416

Distribution Coefficient, logD

8.416

Water Solubility, LogSw

-5.72

Polar Surface Area

63.065

Acid Dissociation Constant (pKa)

29.85

Base Dissociation Constant (pKb)

-5.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.40

References: we are preparing a list of scientific research reports with 8010-4726 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 8010-4726
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-4726
  • 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 8010-4726 available by request