8016-6422 Screening compound: 3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

8016-6422 Screening compound: 3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
8016-6422 Screening compound: 3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6422
3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

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

8016-6422

Molecular Formula

C13H14N2O3S2 (C13 H14 N2 O3 S2)

Compound Name

3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

3-{[(5-phenyl-134-oxadiazol-2-yl)methyl]sulfanyl}-1lambda6-thiolane-11-dione

SMILES

O=S(CC1)(CC1SCc1nnc(-c2ccccc2)o1)=O

InChI

InChI=1S/C13H14N2O3S2/c16-20(17)7-6-11(9-20)19-8-12-14-15-13(18-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m1/s1

InChI Key

GQANBQXOWXVPLG-LLVKDONJSA-N

MDL Number (MFCD)

MFCD05857991

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.439

Distribution Coefficient, logD

1.439

Water Solubility, LogSw

-2.08

Polar Surface Area

58.777

Acid Dissociation Constant (pKa)

20.12

Base Dissociation Constant (pKb)

-3.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.46

8016-6422 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-6422 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6422?
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What is the minimum amount of 8016-6422 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6422
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6422
  • 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 8016-6422 available by request