8010-3089 Screening compound: 3-phenyl-2-{[4-(1,1,2,2-tetrafluoroethoxy)benzyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

8010-3089 Screening compound: 3-phenyl-2-{[4-(1,1,2,2-tetrafluoroethoxy)benzyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
8010-3089 Screening compound: 3-phenyl-2-{[4-(1,1,2,2-tetrafluoroethoxy)benzyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-3089
3-phenyl-2-{[4-(1,1,2,2-tetrafluoroethoxy)benzyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

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

8010-3089

Molecular Formula

C25H20F4N2O2S2 (C25 H20 F4 N2 O2 S2)

Compound Name

3-phenyl-2-{[4-(1,1,2,2-tetrafluoroethoxy)benzyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

4-phenyl-5-({[4-(1122-tetrafluoroethoxy)phenyl]methyl}sulfanyl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

O=C1N(c2ccccc2)C(SCc(cc2)ccc2OC(C(F)F)(F)F)=Nc2c1c(CCCC1)c1s2

InChI

InChI=1S/C25H20F4N2O2S2/c26-23(27)25(28,29)33-17-12-10-15(11-13-17)14-34-24-30-21-20(18-8-4-5-9-19(18)35-21)22(32)31(24)16-6-2-1-3-7-16/h1-3,6-7,10-13,23H,4-5,8-9,14H2

InChI Key

VKZZQWJJJAKWHY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01872995

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.049

Distribution Coefficient, logD

6.049

Water Solubility, LogSw

-5.83

Polar Surface Area

31.004

Acid Dissociation Constant (pKa)

24.53

Base Dissociation Constant (pKb)

0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

8010-3089 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 8010-3089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8010-3089?
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What is the minimum amount of 8010-3089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-3089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-3089
  • 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 8010-3089 available by request