1514-0222 Screening compound: 2-[(E)-[(3-bromophenyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

1514-0222 Screening compound: 2-[(E)-[(3-bromophenyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
1514-0222 Screening compound: 2-[(E)-[(3-bromophenyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1514-0222
2-[(E)-[(3-bromophenyl)methylidene]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

1514-0222

Molecular Formula

C16H13BrN2S (C16 H13 BrN2 S)

Compound Name

2-[(E)-[(3-bromophenyl)methylidene]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-[(E)-[(3-bromophenyl)methylidene]amino]-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

N#Cc1c(/N=C/c2cccc(Br)c2)sc2c1CCCC2

InChI

InChI=1S/C16H13BrN2S/c17-12-5-3-4-11(8-12)10-19-16-14(9-18)13-6-1-2-7-15(13)20-16/h3-5,8,10H,1-2,6-7H2

InChI Key

UEMKXMIZTLGMCW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00423051

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.26

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.045

Distribution Coefficient, logD

5.045

Water Solubility, LogSw

-5.10

Polar Surface Area

25.137

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

0.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

1514-0222 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Covalent Inhibitors Library (7986 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 1514-0222 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1514-0222?
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What is the minimum amount of 1514-0222 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1514-0222
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1514-0222
  • 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 1514-0222 available by request