F236-0868 Screening compound: methyl 2-{2-[7-(ethylsulfanyl)-4-oxo-3H,4H-[1,3]diazino[4,5-d]pyrimidin-3-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

F236-0868 Screening compound: methyl 2-{2-[7-(ethylsulfanyl)-4-oxo-3H,4H-[1,3]diazino[4,5-d]pyrimidin-3-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
F236-0868 Screening compound: methyl 2-{2-[7-(ethylsulfanyl)-4-oxo-3H,4H-[1,3]diazino[4,5-d]pyrimidin-3-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound F236-0868
methyl 2-{2-[7-(ethylsulfanyl)-4-oxo-3H,4H-[1,3]diazino[4,5-d]pyrimidin-3-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

F236-0868

Molecular Formula

C20H21N5O4S2 (C20 H21 N5 O4 S2)

Compound Name

methyl 2-{2-[7-(ethylsulfanyl)-4-oxo-3H,4H-[1,3]diazino[4,5-d]pyrimidin-3-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 2-{2-[7-(ethylsulfanyl)-4-oxo-3H4H-[13]diazino[45-d]pyrimidin-3-yl]acetamido}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCSc(nc1)nc(N=CN2CC(Nc3c(C(OC)=O)c(CCCC4)c4s3)=O)c1C2=O

InChI

InChI=1S/C20H21N5O4S2/c1-3-30-20-21-8-12-16(24-20)22-10-25(18(12)27)9-14(26)23-17-15(19(28)29-2)11-6-4-5-7-13(11)31-17/h8,10H,3-7,9H2,1-2H3,(H,23,26)

InChI Key

NGANOFJCBWLUPB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09780412

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.55

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.875

Distribution Coefficient, logD

0.962

Water Solubility, LogSw

-3.19

Polar Surface Area

88.768

Acid Dissociation Constant (pKa)

5.49

Base Dissociation Constant (pKb)

0.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

F236-0868 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 F236-0868 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F236-0868?
Check Price and Availability of F236-0868, 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 F236-0868 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F236-0868
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F236-0868
  • 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 F236-0868 available by request