E213-0881 Screening compound: 3-methyl-N~2~-[4-(methylsulfanyl)phenethyl]-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide

E213-0881 Screening compound: 3-methyl-N~2~-[4-(methylsulfanyl)phenethyl]-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
E213-0881 Screening compound: 3-methyl-N~2~-[4-(methylsulfanyl)phenethyl]-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-0881
3-methyl-N~2~-[4-(methylsulfanyl)phenethyl]-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide

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

E213-0881

Molecular Formula

C21H23N3O2S2 (C21 H23 N3 O2 S2)

Compound Name

3-methyl-N~2~-[4-(methylsulfanyl)phenethyl]-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide

IUPAC name

4-methyl-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-2-oxo-6-thia-18-diazatricyclo[7.4.0.0^{37}]trideca-3(7)48-triene-5-carboxamide

SMILES

Cc1c(C(NCCc(cc2)ccc2SC)=O)sc(N=C2N3CCCC2)c1C3=O

InChI

InChI=1S/C21H23N3O2S2/c1-13-17-20(23-16-5-3-4-12-24(16)21(17)26)28-18(13)19(25)22-11-10-14-6-8-15(27-2)9-7-14/h6-9H,3-5,10-12H2,1-2H3,(H,22,25)

InChI Key

JOAOCFAUFGBLRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847467

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.120

Distribution Coefficient, logD

3.119

Water Solubility, LogSw

-3.41

Polar Surface Area

50.546

Acid Dissociation Constant (pKa)

11.96

Base Dissociation Constant (pKb)

2.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

E213-0881 in Drug Discovery

Included in Screening Libraries

Purinergic Library (3321 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
  • Ion Channels
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E213-0881 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0881?
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What is the minimum amount of E213-0881 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0881
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0881
  • 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 E213-0881 available by request