8640-0295 Screening compound: 2-{[6-ethyl-6-methyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-1-phenyl-1-ethanone

8640-0295 Screening compound: 2-{[6-ethyl-6-methyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-1-phenyl-1-ethanone
8640-0295 Screening compound: 2-{[6-ethyl-6-methyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-1-phenyl-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0295
2-{[6-ethyl-6-methyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-1-phenyl-1-ethanone

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

8640-0295

Molecular Formula

C21H22N2O2S3 (C21 H22 N2 O2 S3)

Compound Name

2-{[6-ethyl-6-methyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-1-phenyl-1-ethanone

IUPAC name

2-{[12-ethyl-12-methyl-5-(methylsulfanyl)-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-yl]sulfanyl}-1-phenylethan-1-one

SMILES

CCC(C)(C1)OCc(sc2nc(SC)n3)c1c2c3SCC(c1ccccc1)=O

InChI

InChI=1S/C21H22N2O2S3/c1-4-21(2)10-14-16(11-25-21)28-19-17(14)18(22-20(23-19)26-3)27-12-15(24)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3/t21-/m0/s1

InChI Key

KYJWRVQLQCESGW-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03676778

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.886

Distribution Coefficient, logD

5.886

Water Solubility, LogSw

-5.86

Polar Surface Area

39.555

Acid Dissociation Constant (pKa)

16.36

Base Dissociation Constant (pKb)

1.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

8640-0295 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 8640-0295 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0295?
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What is the minimum amount of 8640-0295 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0295
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0295
  • 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 8640-0295 available by request