C163-0056 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}butanamide

C163-0056 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}butanamide
C163-0056 Screening compound: 4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C163-0056
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}butanamide

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

C163-0056

Molecular Formula

C18H20ClN5O3S (C18 H20 ClN5 O3 S)

Compound Name

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}butanamide

IUPAC name

4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-cyano-4H5H6H7H8H-cyclohepta[b]thiophen-2-yl}butanamide

SMILES

Cc(n(CCCC(Nc(sc1c2CCCCC1)c2C#N)=O)nc1[N+]([O-])=O)c1Cl

InChI

InChI=1S/C18H20ClN5O3S/c1-11-16(19)17(24(26)27)22-23(11)9-5-8-15(25)21-18-13(10-20)12-6-3-2-4-7-14(12)28-18/h2-9H2,1H3,(H,21,25)

InChI Key

XKUFBUSRHJESEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05026999

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.91

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.014

Distribution Coefficient, logD

1.240

Water Solubility, LogSw

-4.21

Polar Surface Area

87.488

Acid Dissociation Constant (pKa)

5.63

Base Dissociation Constant (pKb)

-1.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

References: we are preparing a list of scientific research reports with C163-0056 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C163-0056?
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What is the minimum amount of C163-0056 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C163-0056
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C163-0056
  • 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 C163-0056 available by request