6197-5999 Screening compound: N~1~-(2,5-dimethoxyphenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide

6197-5999 Screening compound: N~1~-(2,5-dimethoxyphenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide
6197-5999 Screening compound: N~1~-(2,5-dimethoxyphenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6197-5999
N~1~-(2,5-dimethoxyphenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide

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

6197-5999

Molecular Formula

C19H20N4O4S (C19 H20 N4 O4 S)

Compound Name

N~1~-(2,5-dimethoxyphenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetamide

IUPAC name

N-(25-dimethoxyphenyl)-2-{3-oxo-8-thia-456-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamide

SMILES

COc(cc1)cc(NC(CN2N=Nc(sc3c4CCCC3)c4C2=O)=O)c1OC

InChI

InChI=1S/C19H20N4O4S/c1-26-11-7-8-14(27-2)13(9-11)20-16(24)10-23-19(25)17-12-5-3-4-6-15(12)28-18(17)21-22-23/h7-9H,3-6,10H2,1-2H3,(H,20,24)

InChI Key

BIOISBFTCGQLAS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04990998

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.218

Distribution Coefficient, logD

3.217

Water Solubility, LogSw

-3.62

Polar Surface Area

78.381

Acid Dissociation Constant (pKa)

10.71

Base Dissociation Constant (pKb)

1.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

6197-5999 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 6197-5999 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6197-5999?
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What is the minimum amount of 6197-5999 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6197-5999
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6197-5999
  • 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 6197-5999 available by request