6197-5869 Screening compound: ethyl 4-(4-chlorophenyl)-2-({2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-3-thiophenecarboxylate

6197-5869 Screening compound: ethyl 4-(4-chlorophenyl)-2-({2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-3-thiophenecarboxylate
6197-5869 Screening compound: ethyl 4-(4-chlorophenyl)-2-({2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-3-thiophenecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6197-5869
ethyl 4-(4-chlorophenyl)-2-({2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-3-thiophenecarboxylate

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

6197-5869

Molecular Formula

C25H23ClN4O4S2 (C25 H23 ClN4 O4 S2)

Compound Name

ethyl 4-(4-chlorophenyl)-2-({2-[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d][1,2,3]triazin-3(4H)-yl]acetyl}amino)-3-thiophenecarboxylate

IUPAC name

ethyl 4-(4-chlorophenyl)-2-(2-{11-methyl-3-oxo-8-thia-456-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamido)thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CN2N=Nc(sc3c4CCC(C)C3)c4C2=O)=O)scc1-c(cc1)ccc1Cl)=O

InChI

InChI=1S/C25H23ClN4O4S2/c1-3-34-25(33)21-17(14-5-7-15(26)8-6-14)12-35-22(21)27-19(31)11-30-24(32)20-16-9-4-13(2)10-18(16)36-23(20)28-29-30/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,27,31)/t13-/m1/s1

InChI Key

ZQVBAXNOFWPSQU-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD04990988

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.07

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.182

Distribution Coefficient, logD

6.177

Water Solubility, LogSw

-6.21

Polar Surface Area

84.181

Acid Dissociation Constant (pKa)

9.31

Base Dissociation Constant (pKb)

-3.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

6197-5869 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 6197-5869 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6197-5869?
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What is the minimum amount of 6197-5869 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6197-5869
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6197-5869
  • 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 6197-5869 available by request