C163-0055 Screening compound: propan-2-yl 2-[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C163-0055 Screening compound: propan-2-yl 2-[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
C163-0055 Screening compound: propan-2-yl 2-[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C163-0055
propan-2-yl 2-[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-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

C163-0055

Molecular Formula

C20H25ClN4O5S (C20 H25 ClN4 O5 S)

Compound Name

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

IUPAC name

propan-2-yl 2-[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(C)OC(c1c(NC(CCCn(c(C)c2Cl)nc2[N+]([O-])=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C20H25ClN4O5S/c1-11(2)30-20(27)16-13-7-4-5-8-14(13)31-19(16)22-15(26)9-6-10-24-12(3)17(21)18(23-24)25(28)29/h11H,4-10H2,1-3H3,(H,22,26)

InChI Key

YFYGGAGHVDBADR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05026998

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.96

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.491

Distribution Coefficient, logD

0.693

Water Solubility, LogSw

-4.85

Polar Surface Area

90.533

Acid Dissociation Constant (pKa)

4.60

Base Dissociation Constant (pKb)

-1.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.00

C163-0055 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C163-0055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C163-0055?
Check Price and Availability of C163-0055, 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 C163-0055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C163-0055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C163-0055
  • 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 C163-0055 available by request