K018-0013 Screening compound: 3-{[(E)-1-(2-hydroxy-1-naphthyl)methylidene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

K018-0013 Screening compound: 3-{[(E)-1-(2-hydroxy-1-naphthyl)methylidene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
K018-0013 Screening compound: 3-{[(E)-1-(2-hydroxy-1-naphthyl)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 K018-0013
3-{[(E)-1-(2-hydroxy-1-naphthyl)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

K018-0013

Molecular Formula

C21H17N3O2S (C21 H17 N3 O2 S)

Compound Name

3-{[(E)-1-(2-hydroxy-1-naphthyl)methylidene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

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

SMILES

Oc1c(/C=N/N(C=Nc2c3c(CCCC4)c4s2)C3=O)c2ccccc2cc1

InChI

InChI=1S/C21H17N3O2S/c25-17-10-9-13-5-1-2-6-14(13)16(17)11-23-24-12-22-20-19(21(24)26)15-7-3-4-8-18(15)27-20/h1-2,5-6,9-12,25H,3-4,7-8H2

InChI Key

KYJMLIDDTUTNBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00839092

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.278

Distribution Coefficient, logD

4.276

Water Solubility, LogSw

-4.46

Polar Surface Area

52.313

Acid Dissociation Constant (pKa)

9.97

Base Dissociation Constant (pKb)

4.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

K018-0013 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K018-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K018-0013?
Check Price and Availability of K018-0013, 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 K018-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K018-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K018-0013
  • 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 K018-0013 available by request