8016-7951 Screening compound: 2-benzyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

8016-7951 Screening compound: 2-benzyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
8016-7951 Screening compound: 2-benzyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7951
2-benzyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

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

8016-7951

Molecular Formula

C19H18N4OS (C19 H18 N4 OS)

Compound Name

2-benzyl-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine

IUPAC name

4-benzyl-1414-dimethyl-13-oxa-10-thia-3568-tetraazatetracyclo[7.7.0.0^{26}.0^{1116}]hexadeca-1(9)24711(16)-pentaene

SMILES

CC(C)(C1)OCc2c1c(c1nc(Cc3ccccc3)nn1cn1)c1s2

InChI

InChI=1S/C19H18N4OS/c1-19(2)9-13-14(10-24-19)25-18-16(13)17-21-15(22-23(17)11-20-18)8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChI Key

JKRJLVJSIBSNPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03300897

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.687

Distribution Coefficient, logD

3.687

Water Solubility, LogSw

-4.29

Polar Surface Area

42.263

Acid Dissociation Constant (pKa)

26.29

Base Dissociation Constant (pKb)

2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

8016-7951 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-7951 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7951?
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What is the minimum amount of 8016-7951 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7951
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7951
  • 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 8016-7951 available by request