3235-0050 Screening compound: 2-{[(3Z)-5-bromo-1-[(dibenzylamino)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

3235-0050 Screening compound: 2-{[(3Z)-5-bromo-1-[(dibenzylamino)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
3235-0050 Screening compound: 2-{[(3Z)-5-bromo-1-[(dibenzylamino)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3235-0050
2-{[(3Z)-5-bromo-1-[(dibenzylamino)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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

3235-0050

Molecular Formula

C32H27BrN4OS (C32 H27 BrN4 OS)

Compound Name

2-{[(3Z)-5-bromo-1-[(dibenzylamino)methyl]-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-{[(3Z)-5-bromo-1-[(dibenzylamino)methyl]-2-oxo-23-dihydro-1H-indol-3-ylidene]amino}-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

N#Cc1c(/N=C(/c(cc(cc2)Br)c2N2CN(Cc3ccccc3)Cc3ccccc3)\C2=O)sc2c1CCCC2

InChI

InChI=1S/C32H27BrN4OS/c33-24-15-16-28-26(17-24)30(35-31-27(18-34)25-13-7-8-14-29(25)39-31)32(38)37(28)21-36(19-22-9-3-1-4-10-22)20-23-11-5-2-6-12-23/h1-6,9-12,15-17H,7-8,13-14,19-21H2

InChI Key

HJYHURCNNXVAIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02086772

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

595.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.503

Distribution Coefficient, logD

7.497

Water Solubility, LogSw

-6.08

Polar Surface Area

44.348

Acid Dissociation Constant (pKa)

25.41

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.90

3235-0050 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 3235-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3235-0050?
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What is the minimum amount of 3235-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3235-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3235-0050
  • 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 3235-0050 available by request