K018-0029 Screening compound: 3-[((E)-1-{4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl}methylidene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

K018-0029 Screening compound: 3-[((E)-1-{4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl}methylidene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
K018-0029 Screening compound: 3-[((E)-1-{4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl}methylidene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K018-0029
3-[((E)-1-{4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl}methylidene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

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

K018-0029

Molecular Formula

C26H22ClN5OS (C26 H22 ClN5 OS)

Compound Name

3-[((E)-1-{4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl}methylidene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

4-[(E)-({4-[3-(4-chlorophenyl)-45-dihydro-1H-pyrazol-1-yl]phenyl}methylidene)amino]-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

O=C(c1c(N=C2)sc3c1CCCC3)N2/N=C/c(cc1)ccc1N(CC1)N=C1c(cc1)ccc1Cl

InChI

InChI=1S/C26H22ClN5OS/c27-19-9-7-18(8-10-19)22-13-14-31(30-22)20-11-5-17(6-12-20)15-29-32-16-28-25-24(26(32)33)21-3-1-2-4-23(21)34-25/h5-12,15-16H,1-4,13-14H2

InChI Key

HKMSPWJCXXEETQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01248318

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.01

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.460

Distribution Coefficient, logD

5.447

Water Solubility, LogSw

-6.55

Polar Surface Area

51.001

Acid Dissociation Constant (pKa)

21.44

Base Dissociation Constant (pKb)

5.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

K018-0029 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with K018-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K018-0029?
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What is the minimum amount of K018-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K018-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K018-0029
  • 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 K018-0029 available by request