2729-0426 Screening compound: 2-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl 2-nitrobenzoate

2729-0426 Screening compound: 2-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl 2-nitrobenzoate
2729-0426 Screening compound: 2-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl 2-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2729-0426
2-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl 2-nitrobenzoate

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

2729-0426

Molecular Formula

C22H13NO5S (C22 H13 NO5 S)

Compound Name

2-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl 2-nitrobenzoate

IUPAC name

2-{[(2Z)-3-oxo-23-dihydro-1-benzothiophen-2-ylidene]methyl}phenyl 2-nitrobenzoate

SMILES

[O-][N+](c(cccc1)c1C(Oc1c(/C=C2\Sc(cccc3)c3C2=O)cccc1)=O)=O

InChI

InChI=1S/C22H13NO5S/c24-21-16-9-3-6-12-19(16)29-20(21)13-14-7-1-5-11-18(14)28-22(25)15-8-2-4-10-17(15)23(26)27/h1-13H

InChI Key

MEGQAUGFLBMFLY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01464415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.882

Distribution Coefficient, logD

4.882

Water Solubility, LogSw

-4.98

Polar Surface Area

66.945

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

References: we are preparing a list of scientific research reports with 2729-0426 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2729-0426?
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What is the minimum amount of 2729-0426 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2729-0426
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2729-0426
  • 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 2729-0426 available by request