6280-0581 Screening compound: 1-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-phenethyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

6280-0581 Screening compound: 1-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-phenethyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
6280-0581 Screening compound: 1-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-phenethyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6280-0581
1-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-phenethyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-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

6280-0581

Molecular Formula

C27H23FN4O2S2 (C27 H23 FN4 O2 S2)

Compound Name

1-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-phenethyl-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

IUPAC name

3-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-7-(2-phenylethyl)-16-thia-2457-tetraazatetracyclo[7.7.0.0^{26}.0^{1015}]hexadeca-1(9)3510(15)-tetraen-8-one

SMILES

O=C(CSc(n1-c2c3c(CCCC4)c4s2)nnc1N(CCc1ccccc1)C3=O)c(cc1)ccc1F

InChI

InChI=1S/C27H23FN4O2S2/c28-19-12-10-18(11-13-19)21(33)16-35-27-30-29-26-31(15-14-17-6-2-1-3-7-17)24(34)23-20-8-4-5-9-22(20)36-25(23)32(26)27/h1-3,6-7,10-13H,4-5,8-9,14-16H2

InChI Key

BSJNCDDWJPUYMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03290696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.507

Distribution Coefficient, logD

5.507

Water Solubility, LogSw

-5.81

Polar Surface Area

52.910

Acid Dissociation Constant (pKa)

16.96

Base Dissociation Constant (pKb)

-2.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

6280-0581 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 6280-0581 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6280-0581?
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What is the minimum amount of 6280-0581 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6280-0581
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6280-0581
  • 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 6280-0581 available by request