2729-0561 Screening compound: 2-[4-(tert-butyl)phenyl]-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one

2729-0561 Screening compound: 2-[4-(tert-butyl)phenyl]-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one
2729-0561 Screening compound: 2-[4-(tert-butyl)phenyl]-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 2729-0561
2-[4-(tert-butyl)phenyl]-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one

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

2729-0561

Molecular Formula

C20H21NO2S (C20 H21 NO2 S)

Compound Name

2-[4-(tert-butyl)phenyl]-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one

IUPAC name

5-(4-tert-butylphenyl)-4-oxa-8-thia-6-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CC(C)(C)c(cc1)ccc1C(O1)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C20H21NO2S/c1-20(2,3)13-10-8-12(9-11-13)17-21-18-16(19(22)23-17)14-6-4-5-7-15(14)24-18/h8-11H,4-7H2,1-3H3

InChI Key

CEFZVPCTXQSWKB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01464675

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.581

Distribution Coefficient, logD

5.581

Water Solubility, LogSw

-5.46

Polar Surface Area

30.008

Acid Dissociation Constant (pKa)

24.97

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

2729-0561 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2729-0561 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2729-0561?
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What is the minimum amount of 2729-0561 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2729-0561
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2729-0561
  • 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 2729-0561 available by request