4477-0158 Screening compound: 4,5-dimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate

4477-0158 Screening compound: 4,5-dimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate
4477-0158 Screening compound: 4,5-dimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroquinolin-4-ylidene]-2H-1,3-dithiole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4477-0158
4,5-dimethyl 2-[6-methoxy-2,2-dimethyl-3-sulfanylidene-1-(2,2,2-trifluoroacetyl)-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

4477-0158

Molecular Formula

C21H18F3NO6S3 (C21 H18 F3 NO6 S3)

Compound Name

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

IUPAC name

45-dimethyl 2-[6-methoxy-22-dimethyl-3-sulfanylidene-1-(222-trifluoroacetyl)-1234-tetrahydroquinolin-4-ylidene]-2H-13-dithiole-45-dicarboxylate

SMILES

CC(C)(C1=S)N(C(C(F)(F)F)=O)c(ccc(OC)c2)c2C1=C1SC(C(OC)=O)=C(C(OC)=O)S1

InChI

InChI=1S/C21H18F3NO6S3/c1-20(2)15(32)12(18-33-13(16(26)30-4)14(34-18)17(27)31-5)10-8-9(29-3)6-7-11(10)25(20)19(28)21(22,23)24/h6-8H,1-5H3

InChI Key

VNKLDQCSJGTELH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00689682

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.57

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.630

Distribution Coefficient, logD

4.630

Water Solubility, LogSw

-4.63

Polar Surface Area

64.597

Acid Dissociation Constant (pKa)

30.05

Base Dissociation Constant (pKb)

-7.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 4477-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4477-0158?
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What is the minimum amount of 4477-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4477-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4477-0158
  • 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 4477-0158 available by request