4111-1453 Screening compound: 1-[(E)-[(5-bromothiophen-2-yl)methylidene]amino]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

4111-1453 Screening compound: 1-[(E)-[(5-bromothiophen-2-yl)methylidene]amino]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
4111-1453 Screening compound: 1-[(E)-[(5-bromothiophen-2-yl)methylidene]amino]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4111-1453
1-[(E)-[(5-bromothiophen-2-yl)methylidene]amino]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-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

4111-1453

Molecular Formula

C13H10BrN3OS (C13 H10 BrN3 OS)

Compound Name

1-[(E)-[(5-bromothiophen-2-yl)methylidene]amino]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

IUPAC name

1-[(E)-[(5-bromothiophen-2-yl)methylidene]amino]-46-dimethyl-2-oxo-12-dihydropyridine-3-carbonitrile

SMILES

CC(C=C(C)N(C1=O)/N=C/c(s2)ccc2Br)=C1C#N

InChI

InChI=1S/C13H10BrN3OS/c1-8-5-9(2)17(13(18)11(8)6-15)16-7-10-3-4-12(14)19-10/h3-5,7H,1-2H3

InChI Key

ZNJWAJQIMLKMSR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01417559

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.21

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.896

Distribution Coefficient, logD

2.881

Water Solubility, LogSw

-3.19

Polar Surface Area

43.917

Acid Dissociation Constant (pKa)

30.35

Base Dissociation Constant (pKb)

5.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

4111-1453 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4111-1453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4111-1453?
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What is the minimum amount of 4111-1453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4111-1453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4111-1453
  • 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 4111-1453 available by request