8019-0579 Screening compound: 3,6-dichloro-N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzothiophene-2-carboxamide

8019-0579 Screening compound: 3,6-dichloro-N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
8019-0579 Screening compound: 3,6-dichloro-N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzothiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-0579
3,6-dichloro-N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzothiophene-2-carboxamide

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

8019-0579

Molecular Formula

C22H14Cl2N4O2S (C22 H14 Cl2 N4 O2 S)

Compound Name

3,6-dichloro-N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzothiophene-2-carboxamide

IUPAC name

36-dichloro-N-[2-(4-methoxyphenyl)-2H-123-benzotriazol-5-yl]-1-benzothiophene-2-carboxamide

SMILES

COc(cc1)ccc1-n1nc(cc(cc2)NC(c(sc3c4ccc(Cl)c3)c4Cl)=O)c2n1

InChI

InChI=1S/C22H14Cl2N4O2S/c1-30-15-6-4-14(5-7-15)28-26-17-9-3-13(11-18(17)27-28)25-22(29)21-20(24)16-8-2-12(23)10-19(16)31-21/h2-11H,1H3,(H,25,29)

InChI Key

OORNDYHWOFIWFG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04198169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.35

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.701

Distribution Coefficient, logD

6.676

Water Solubility, LogSw

-6.60

Polar Surface Area

55.654

Acid Dissociation Constant (pKa)

8.63

Base Dissociation Constant (pKb)

-0.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

8019-0579 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 8019-0579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-0579?
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What is the minimum amount of 8019-0579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-0579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-0579
  • 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 8019-0579 available by request