3888-1181 Screening compound: ethyl 4,5-dimethyl-2-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}thiophene-3-carboxylate

3888-1181 Screening compound: ethyl 4,5-dimethyl-2-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}thiophene-3-carboxylate
3888-1181 Screening compound: ethyl 4,5-dimethyl-2-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3888-1181
ethyl 4,5-dimethyl-2-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}thiophene-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

3888-1181

Molecular Formula

C20H19F3N2O4S2 (C20 H19 F3 N2 O4 S2)

Compound Name

ethyl 4,5-dimethyl-2-{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamido}thiophene-3-carboxylate

IUPAC name

ethyl 45-dimethyl-2-{2-[3-oxo-6-(trifluoromethyl)-34-dihydro-2H-14-benzothiazin-2-yl]acetamido}thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CC2Sc(ccc(C(F)(F)F)c3)c3NC2=O)=O)sc(C)c1C)=O

InChI

InChI=1S/C20H19F3N2O4S2/c1-4-29-19(28)16-9(2)10(3)30-18(16)25-15(26)8-14-17(27)24-12-7-11(20(21,22)23)5-6-13(12)31-14/h5-7,14H,4,8H2,1-3H3,(H,24,27)(H,25,26)/t14-/m0/s1

InChI Key

NTYUSFDHFJNKEC-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD02081589

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.620

Distribution Coefficient, logD

1.647

Water Solubility, LogSw

-4.44

Polar Surface Area

68.542

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-2.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

3888-1181 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3888-1181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3888-1181?
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What is the minimum amount of 3888-1181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3888-1181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3888-1181
  • 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 3888-1181 available by request