4401-0074 Screening compound: ethyl 5-[(5-bromo-2-nitrophenyl)sulfanyl]-4-methoxy-2-methylthiophene-3-carboxylate

4401-0074 Screening compound: ethyl 5-[(5-bromo-2-nitrophenyl)sulfanyl]-4-methoxy-2-methylthiophene-3-carboxylate
4401-0074 Screening compound: ethyl 5-[(5-bromo-2-nitrophenyl)sulfanyl]-4-methoxy-2-methylthiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4401-0074
ethyl 5-[(5-bromo-2-nitrophenyl)sulfanyl]-4-methoxy-2-methylthiophene-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

4401-0074

Molecular Formula

C15H14BrNO5S2 (C15 H14 BrNO5 S2)

Compound Name

ethyl 5-[(5-bromo-2-nitrophenyl)sulfanyl]-4-methoxy-2-methylthiophene-3-carboxylate

IUPAC name

ethyl 5-[(5-bromo-2-nitrophenyl)sulfanyl]-4-methoxy-2-methylthiophene-3-carboxylate

SMILES

CCOC(c1c(C)sc(Sc(cc(cc2)Br)c2[N+]([O-])=O)c1OC)=O

InChI

InChI=1S/C15H14BrNO5S2/c1-4-22-14(18)12-8(2)23-15(13(12)21-3)24-11-7-9(16)5-6-10(11)17(19)20/h5-7H,4H2,1-3H3

InChI Key

PLFQEJWHBLUMAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03447493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.32

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.330

Distribution Coefficient, logD

5.330

Water Solubility, LogSw

-5.48

Polar Surface Area

62.537

Acid Dissociation Constant (pKa)

30.16

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

4401-0074 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 4401-0074 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4401-0074?
Check Price and Availability of 4401-0074, 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 4401-0074 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4401-0074
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4401-0074
  • 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 4401-0074 available by request