8011-3962 Screening compound: [3'-(4-methylphenyl)-3,3-diphenyl-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl](phenyl)methanone

8011-3962 Screening compound: [3'-(4-methylphenyl)-3,3-diphenyl-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl](phenyl)methanone
8011-3962 Screening compound: [3'-(4-methylphenyl)-3,3-diphenyl-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl](phenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-3962
[3'-(4-methylphenyl)-3,3-diphenyl-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl](phenyl)methanone

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

8011-3962

Molecular Formula

C35H26N2OS2 (C35 H26 N2 OS2)

Compound Name

[3'-(4-methylphenyl)-3,3-diphenyl-3H,3'H-spiro[2-benzothiophene-1,2'-[1,3,4]thiadiazol]-5'-yl](phenyl)methanone

IUPAC name

5'-benzoyl-3'-(4-methylphenyl)-33-diphenyl-3H3'H-spiro[2-benzothiophene-12'-[134]thiadiazole]

SMILES

Cc(cc1)ccc1N1N=C(C(c2ccccc2)=O)SC1(c1c2cccc1)SC2(c1ccccc1)c1ccccc1

InChI

InChI=1S/C35H26N2OS2/c1-25-21-23-29(24-22-25)37-35(39-33(36-37)32(38)26-13-5-2-6-14-26)31-20-12-11-19-30(31)34(40-35,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-24H,1H3/t35-/m1/s1

InChI Key

VTHOEFJFIOAENC-PGUFJCEWSA-N

MDL Number (MFCD)

MFCD02648474

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.74

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

9.392

Distribution Coefficient, logD

9.392

Water Solubility, LogSw

-5.98

Polar Surface Area

26.615

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-3.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

8.57

8011-3962 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 8011-3962 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-3962?
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What is the minimum amount of 8011-3962 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-3962
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-3962
  • 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 8011-3962 available by request