3455-0879 Screening compound: diethyl 3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2,9-dicarboxylate

3455-0879 Screening compound: diethyl 3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2,9-dicarboxylate
3455-0879 Screening compound: diethyl 3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2,9-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3455-0879
diethyl 3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2,9-dicarboxylate

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

3455-0879

Molecular Formula

C17H20N2O5S (C17 H20 N2 O5 S)

Compound Name

diethyl 3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2,9-dicarboxylate

IUPAC name

510-diethyl 4-methyl-2-oxo-6-thia-18-diazatricyclo[7.4.0.0^{37}]trideca-3(7)48-triene-510-dicarboxylate

SMILES

CCOC(C(CCCN12)C2=Nc(sc(C(OCC)=O)c2C)c2C1=O)=O

InChI

InChI=1S/C17H20N2O5S/c1-4-23-16(21)10-7-6-8-19-13(10)18-14-11(15(19)20)9(3)12(25-14)17(22)24-5-2/h10H,4-8H2,1-3H3/t10-/m1/s1

InChI Key

NPXAEXGJOUPWRT-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD00377735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.391

Distribution Coefficient, logD

2.391

Water Solubility, LogSw

-2.14

Polar Surface Area

66.819

Acid Dissociation Constant (pKa)

12.09

Base Dissociation Constant (pKb)

0.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.90

3455-0879 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 3455-0879 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3455-0879?
Check Price and Availability of 3455-0879, 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 3455-0879 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3455-0879
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3455-0879
  • 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 3455-0879 available by request