6197-5996 Screening compound: isopropyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]methyl}benzoate

6197-5996 Screening compound: isopropyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]methyl}benzoate
6197-5996 Screening compound: isopropyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]methyl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6197-5996
isopropyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]methyl}benzoate

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

6197-5996

Molecular Formula

C20H21N3O3S (C20 H21 N3 O3 S)

Compound Name

isopropyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]methyl}benzoate

IUPAC name

propan-2-yl 4-({3-oxo-8-thia-456-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}methyl)benzoate

SMILES

CC(C)OC(c1ccc(CN2N=Nc(sc3c4CCCC3)c4C2=O)cc1)=O

InChI

InChI=1S/C20H21N3O3S/c1-12(2)26-20(25)14-9-7-13(8-10-14)11-23-19(24)17-15-5-3-4-6-16(15)27-18(17)21-22-23/h7-10,12H,3-6,11H2,1-2H3

InChI Key

NICQXHJSYJQHDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04066159

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.652

Distribution Coefficient, logD

4.652

Water Solubility, LogSw

-4.61

Polar Surface Area

61.188

Acid Dissociation Constant (pKa)

23.46

Base Dissociation Constant (pKb)

0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

6197-5996 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6197-5996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6197-5996?
Check Price and Availability of 6197-5996, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6197-5996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6197-5996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6197-5996
  • 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 6197-5996 available by request