4491-1102 Screening compound: ethyl 2-(5-bromopyridine-3-amido)-4,5-dimethylthiophene-3-carboxylate

4491-1102 Screening compound: ethyl 2-(5-bromopyridine-3-amido)-4,5-dimethylthiophene-3-carboxylate
4491-1102 Screening compound: ethyl 2-(5-bromopyridine-3-amido)-4,5-dimethylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4491-1102
ethyl 2-(5-bromopyridine-3-amido)-4,5-dimethylthiophene-3-carboxylate

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

4491-1102

Molecular Formula

C15H15BrN2O3S (C15 H15 BrN2 O3 S)

Compound Name

ethyl 2-(5-bromopyridine-3-amido)-4,5-dimethylthiophene-3-carboxylate

IUPAC name

ethyl 2-(5-bromopyridine-3-amido)-45-dimethylthiophene-3-carboxylate

SMILES

CCOC(c1c(NC(c2cc(Br)cnc2)=O)sc(C)c1C)=O

InChI

InChI=1S/C15H15BrN2O3S/c1-4-21-15(20)12-8(2)9(3)22-14(12)18-13(19)10-5-11(16)7-17-6-10/h5-7H,4H2,1-3H3,(H,18,19)

InChI Key

HXGSXDGDNOTFLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02217354

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.27

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.597

Distribution Coefficient, logD

-1.318

Water Solubility, LogSw

-3.88

Polar Surface Area

53.485

Acid Dissociation Constant (pKa)

2.49

Base Dissociation Constant (pKb)

0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

4491-1102 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 4491-1102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4491-1102?
Check Price and Availability of 4491-1102, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4491-1102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4491-1102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4491-1102
  • 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 4491-1102 available by request