4401-0071 Screening compound: ethyl 4-acetyl-6-bromo-2-methyl-4H-thieno[2,3-b][1,4]benzothiazine-3-carboxylate

4401-0071 Screening compound: ethyl 4-acetyl-6-bromo-2-methyl-4H-thieno[2,3-b][1,4]benzothiazine-3-carboxylate
4401-0071 Screening compound: ethyl 4-acetyl-6-bromo-2-methyl-4H-thieno[2,3-b][1,4]benzothiazine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4401-0071
ethyl 4-acetyl-6-bromo-2-methyl-4H-thieno[2,3-b][1,4]benzothiazine-3-carboxylate

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

4401-0071

Molecular Formula

C16H14BrNO3S2 (C16 H14 BrNO3 S2)

Compound Name

ethyl 4-acetyl-6-bromo-2-methyl-4H-thieno[2,3-b][1,4]benzothiazine-3-carboxylate

IUPAC name

ethyl 8-acetyl-11-bromo-5-methyl-24-dithia-8-azatricyclo[7.4.0.0^{37}]trideca-1(9)3(7)51012-pentaene-6-carboxylate

SMILES

CCOC(c1c(C)sc2c1N(C(C)=O)c(cc(cc1)Br)c1S2)=O

InChI

InChI=1S/C16H14BrNO3S2/c1-4-21-15(20)13-8(2)22-16-14(13)18(9(3)19)11-7-10(17)5-6-12(11)23-16/h5-7H,4H2,1-3H3

InChI Key

VZYRJSAJLKYYIV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02053469

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.738

Distribution Coefficient, logD

4.738

Water Solubility, LogSw

-4.70

Polar Surface Area

37.538

Acid Dissociation Constant (pKa)

21.02

Base Dissociation Constant (pKb)

-8.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4401-0071 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4401-0071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4401-0071?
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What is the minimum amount of 4401-0071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4401-0071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4401-0071
  • 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 4401-0071 available by request