4488-1509 Screening compound: 2-(4-nitrophenyl)-6,7,8,9-tetrahydro-4H,5H-cyclohepta[4,5]thieno[2,3-d][1,3]oxazin-4-one

4488-1509 Screening compound: 2-(4-nitrophenyl)-6,7,8,9-tetrahydro-4H,5H-cyclohepta[4,5]thieno[2,3-d][1,3]oxazin-4-one
4488-1509 Screening compound: 2-(4-nitrophenyl)-6,7,8,9-tetrahydro-4H,5H-cyclohepta[4,5]thieno[2,3-d][1,3]oxazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4488-1509
2-(4-nitrophenyl)-6,7,8,9-tetrahydro-4H,5H-cyclohepta[4,5]thieno[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

4488-1509

Molecular Formula

C17H14N2O4S (C17 H14 N2 O4 S)

Compound Name

2-(4-nitrophenyl)-6,7,8,9-tetrahydro-4H,5H-cyclohepta[4,5]thieno[2,3-d][1,3]oxazin-4-one

IUPAC name

5-(4-nitrophenyl)-4-oxa-8-thia-6-azatricyclo[7.5.0.0^{27}]tetradeca-1(9)2(7)5-trien-3-one

SMILES

[O-][N+](c(cc1)ccc1C(O1)=Nc(sc2c3CCCCC2)c3C1=O)=O

InChI

InChI=1S/C17H14N2O4S/c20-17-14-12-4-2-1-3-5-13(12)24-16(14)18-15(23-17)10-6-8-11(9-7-10)19(21)22/h6-9H,1-5H2

InChI Key

JMVPNSYAXYQBMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00782586

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.208

Distribution Coefficient, logD

4.208

Water Solubility, LogSw

-4.54

Polar Surface Area

63.721

Acid Dissociation Constant (pKa)

25.20

Base Dissociation Constant (pKb)

-1.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

4488-1509 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 4488-1509 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4488-1509?
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What is the minimum amount of 4488-1509 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4488-1509
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4488-1509
  • 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 4488-1509 available by request