3535-0070 Screening compound: methyl 2-[(4Z)-1-acetyl-2,2,6,8-tetramethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-5-phenyl-2H-1,3-dithiole-4-carboxylate

3535-0070 Screening compound: methyl 2-[(4Z)-1-acetyl-2,2,6,8-tetramethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-5-phenyl-2H-1,3-dithiole-4-carboxylate
3535-0070 Screening compound: methyl 2-[(4Z)-1-acetyl-2,2,6,8-tetramethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-5-phenyl-2H-1,3-dithiole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3535-0070
methyl 2-[(4Z)-1-acetyl-2,2,6,8-tetramethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-5-phenyl-2H-1,3-dithiole-4-carboxylate

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

3535-0070

Molecular Formula

C26H25NO3S3 (C26 H25 NO3 S3)

Compound Name

methyl 2-[(4Z)-1-acetyl-2,2,6,8-tetramethyl-3-sulfanylidene-1,2,3,4-tetrahydroquinolin-4-ylidene]-5-phenyl-2H-1,3-dithiole-4-carboxylate

IUPAC name

methyl 2-[(4Z)-1-acetyl-2268-tetramethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene]-5-phenyl-2H-13-dithiole-4-carboxylate

SMILES

CC(C)(C1=S)N(C(C)=O)c(c(C)cc(C)c2)c2/C1=C1\SC(c2ccccc2)=C(C(OC)=O)S1

InChI

InChI=1S/C26H25NO3S3/c1-14-12-15(2)20-18(13-14)19(23(31)26(4,5)27(20)16(3)28)25-32-21(17-10-8-7-9-11-17)22(33-25)24(29)30-6/h7-13H,1-6H3

InChI Key

BQBITORLYAPZFT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01953812

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.69

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.470

Distribution Coefficient, logD

6.470

Water Solubility, LogSw

-5.72

Polar Surface Area

37.233

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

-3.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

3535-0070 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 3535-0070 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3535-0070?
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What is the minimum amount of 3535-0070 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3535-0070
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3535-0070
  • 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 3535-0070 available by request