C226-4331 Screening compound: 2-[4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C226-4331 Screening compound: 2-[4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
C226-4331 Screening compound: 2-[4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-4331
2-[4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

C226-4331

Molecular Formula

C17H20BrN5O4S (C17 H20 BrN5 O4 S)

Compound Name

2-[4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

2-[4-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

Cc(n(CCCC(Nc1c(C(N)=O)c(CCCC2)c2s1)=O)nc1[N+]([O-])=O)c1Br

InChI

InChI=1S/C17H20BrN5O4S/c1-9-14(18)16(23(26)27)21-22(9)8-4-7-12(24)20-17-13(15(19)25)10-5-2-3-6-11(10)28-17/h2-8H2,1H3,(H2,19,25)(H,20,24)

InChI Key

QKXBQOUZGLVGTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05027239

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.35

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.885

Distribution Coefficient, logD

0.084

Water Solubility, LogSw

-1.70

Polar Surface Area

104.159

Acid Dissociation Constant (pKa)

6.67

Base Dissociation Constant (pKb)

-1.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.10

C226-4331 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C226-4331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-4331?
Check Price and Availability of C226-4331, 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 C226-4331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-4331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-4331
  • 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 C226-4331 available by request