3909-9418 Screening compound: ethyl 4-[2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)acetyl]tetrahydro-1(2H)-pyrazinecarboxylate

3909-9418 Screening compound: ethyl 4-[2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)acetyl]tetrahydro-1(2H)-pyrazinecarboxylate
3909-9418 Screening compound: ethyl 4-[2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)acetyl]tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3909-9418
ethyl 4-[2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)acetyl]tetrahydro-1(2H)-pyrazinecarboxylate

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

3909-9418

Molecular Formula

C21H27N5O5S (C21 H27 N5 O5 S)

Compound Name

ethyl 4-[2-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)acetyl]tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-[2-(2-{3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamido)acetyl]piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(CNC(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)=O)=O)=O

InChI

InChI=1S/C21H27N5O5S/c1-2-31-21(30)25-9-7-24(8-10-25)17(28)11-22-16(27)12-26-13-23-19-18(20(26)29)14-5-3-4-6-15(14)32-19/h13H,2-12H2,1H3,(H,22,27)

InChI Key

CLAWQIDSCSZAPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14709232

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.128

Distribution Coefficient, logD

1.128

Water Solubility, LogSw

-1.97

Polar Surface Area

89.806

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

1.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.10

3909-9418 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 3909-9418 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3909-9418?
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What is the minimum amount of 3909-9418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3909-9418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3909-9418
  • 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 3909-9418 available by request