4913-0041 Screening compound: 2-[(5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-phenyl-1-ethanone

4913-0041 Screening compound: 2-[(5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-phenyl-1-ethanone
4913-0041 Screening compound: 2-[(5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-phenyl-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4913-0041
2-[(5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-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

4913-0041

Molecular Formula

C20H18N4OS2 (C20 H18 N4 OS2)

Compound Name

2-[(5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-phenyl-1-ethanone

IUPAC name

2-({7-methyl-10-thia-3468-tetraazatetracyclo[7.7.0.0^{26}.0^{1116}]hexadeca-1(9)24711(16)-pentaen-5-yl}sulfanyl)-1-phenylethan-1-one

SMILES

Cc(n12)nc(sc3c4CCCC3)c4c2nnc1SCC(c1ccccc1)=O

InChI

InChI=1S/C20H18N4OS2/c1-12-21-19-17(14-9-5-6-10-16(14)27-19)18-22-23-20(24(12)18)26-11-15(25)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3

InChI Key

BHSNUKNHZJBFTJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03010205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.838

Distribution Coefficient, logD

3.838

Water Solubility, LogSw

-4.24

Polar Surface Area

46.614

Acid Dissociation Constant (pKa)

17.29

Base Dissociation Constant (pKb)

3.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

4913-0041 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 4913-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4913-0041?
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What is the minimum amount of 4913-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4913-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4913-0041
  • 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 4913-0041 available by request