1690-0076 Screening compound: (2Z)-2-({4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-2,3-dihydro-1-benzothiophen-3-one

1690-0076 Screening compound: (2Z)-2-({4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-2,3-dihydro-1-benzothiophen-3-one
1690-0076 Screening compound: (2Z)-2-({4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-2,3-dihydro-1-benzothiophen-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1690-0076
(2Z)-2-({4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-2,3-dihydro-1-benzothiophen-3-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

1690-0076

Molecular Formula

C22H15NO4S (C22 H15 NO4 S)

Compound Name

(2Z)-2-({4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-2,3-dihydro-1-benzothiophen-3-one

IUPAC name

(2Z)-2-({4-[(4-nitrophenyl)methoxy]phenyl}methylidene)-23-dihydro-1-benzothiophen-3-one

SMILES

[O-][N+](c1ccc(COc2ccc(/C=C3\Sc(cccc4)c4C3=O)cc2)cc1)=O

InChI

InChI=1S/C22H15NO4S/c24-22-19-3-1-2-4-20(19)28-21(22)13-15-7-11-18(12-8-15)27-14-16-5-9-17(10-6-16)23(25)26/h1-13H,14H2

InChI Key

OBTDTAYVYODUTL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01045738

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.250

Distribution Coefficient, logD

5.250

Water Solubility, LogSw

-5.43

Polar Surface Area

54.009

Acid Dissociation Constant (pKa)

29.40

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

1690-0076 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 1690-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1690-0076?
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What is the minimum amount of 1690-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1690-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1690-0076
  • 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 1690-0076 available by request