6280-0711 Screening compound: 1,3-benzodioxol-5-ylmethyl [10-isopropyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl] sulfide

6280-0711 Screening compound: 1,3-benzodioxol-5-ylmethyl [10-isopropyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl] sulfide
6280-0711 Screening compound: 1,3-benzodioxol-5-ylmethyl [10-isopropyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl] sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6280-0711
1,3-benzodioxol-5-ylmethyl [10-isopropyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl] sulfide

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

6280-0711

Molecular Formula

C22H22N4O3S3 (C22 H22 N4 O3 S3)

Compound Name

1,3-benzodioxol-5-ylmethyl [10-isopropyl-5-(methylsulfanyl)-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl] sulfide

IUPAC name

5-{[(2H-13-benzodioxol-5-yl)methyl]sulfanyl}-7-(methylsulfanyl)-14-(propan-2-yl)-13-oxa-10-thia-3468-tetraazatetracyclo[7.7.0.0^{26}.0^{1116}]hexadeca-1(9)24711(16)-pentaene

SMILES

CC(C)C(C1)OCc2c1c(c(n1c(SC)n3)nnc1SCc(cc1)cc4c1OCO4)c3s2

InChI

InChI=1S/C22H22N4O3S3/c1-11(2)15-7-13-17(8-27-15)32-20-18(13)19-24-25-22(26(19)21(23-20)30-3)31-9-12-4-5-14-16(6-12)29-10-28-14/h4-6,11,15H,7-10H2,1-3H3/t15-/m1/s1

InChI Key

LFFAAEOCSMWSMP-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03010881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.64

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.092

Distribution Coefficient, logD

5.092

Water Solubility, LogSw

-5.08

Polar Surface Area

60.492

Acid Dissociation Constant (pKa)

24.08

Base Dissociation Constant (pKb)

2.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

6280-0711 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 6280-0711 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6280-0711?
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What is the minimum amount of 6280-0711 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6280-0711
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6280-0711
  • 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 6280-0711 available by request