K840-0016 Screening compound: N~1~-(2-methoxy-5-nitrophenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

K840-0016 Screening compound: N~1~-(2-methoxy-5-nitrophenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide
K840-0016 Screening compound: N~1~-(2-methoxy-5-nitrophenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K840-0016
N~1~-(2-methoxy-5-nitrophenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

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

K840-0016

Molecular Formula

C19H18N4O5S (C19 H18 N4 O5 S)

Compound Name

N~1~-(2-methoxy-5-nitrophenyl)-2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

IUPAC name

N-(2-methoxy-5-nitrophenyl)-2-{3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamide

SMILES

COc(ccc([N+]([O-])=O)c1)c1NC(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)=O

InChI

InChI=1S/C19H18N4O5S/c1-28-14-7-6-11(23(26)27)8-13(14)21-16(24)9-22-10-20-18-17(19(22)25)12-4-2-3-5-15(12)29-18/h6-8,10H,2-5,9H2,1H3,(H,21,24)

InChI Key

KRTHQFAEQWEDFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15110537

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.684

Distribution Coefficient, logD

2.670

Water Solubility, LogSw

-3.09

Polar Surface Area

89.625

Acid Dissociation Constant (pKa)

8.87

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

K840-0016 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 K840-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K840-0016?
Check Price and Availability of K840-0016, 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 K840-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K840-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K840-0016
  • 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 K840-0016 available by request