K061-0589 Screening compound: propan-2-yl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

K061-0589 Screening compound: propan-2-yl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
K061-0589 Screening compound: propan-2-yl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K061-0589
propan-2-yl 2-[2-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)acetamido]-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

K061-0589

Molecular Formula

C18H21ClN4O5S (C18 H21 ClN4 O5 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C18H21ClN4O5S/c1-9(2)28-18(25)14-11-6-4-5-7-12(11)29-17(14)20-13(24)8-22-10(3)15(19)16(21-22)23(26)27/h9H,4-8H2,1-3H3,(H,20,24)

InChI Key

PHPUSJIENKCUOO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01450753

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.91

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.760

Distribution Coefficient, logD

1.414

Water Solubility, LogSw

-4.94

Polar Surface Area

90.555

Acid Dissociation Constant (pKa)

5.06

Base Dissociation Constant (pKb)

-3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

References: we are preparing a list of scientific research reports with K061-0589 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K061-0589?
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What is the minimum amount of K061-0589 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K061-0589
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K061-0589
  • 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 K061-0589 available by request