E002-1134 Screening compound: ethyl 2-({1-ethyl-6-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

E002-1134 Screening compound: ethyl 2-({1-ethyl-6-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
E002-1134 Screening compound: ethyl 2-({1-ethyl-6-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E002-1134
ethyl 2-({1-ethyl-6-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}amino)-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

E002-1134

Molecular Formula

C22H29N3O3S (C22 H29 N3 O3 S)

Compound Name

ethyl 2-({1-ethyl-6-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-({1-ethyl-6-methyl-1H2H3H4H-pyrrolo[12-a]pyrazine-2-carbonyl}amino)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(c1ccc(C)n1CC1)N1C(Nc1c(C(OCC)=O)c(CCCC2)c2s1)=O

InChI

InChI=1S/C22H29N3O3S/c1-4-16-17-11-10-14(3)24(17)12-13-25(16)22(27)23-20-19(21(26)28-5-2)15-8-6-7-9-18(15)29-20/h10-11,16H,4-9,12-13H2,1-3H3,(H,23,27)/t16-/m0/s1

InChI Key

BKOMRFATGROQOX-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14835042

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.900

Distribution Coefficient, logD

4.156

Water Solubility, LogSw

-4.61

Polar Surface Area

46.828

Acid Dissociation Constant (pKa)

6.74

Base Dissociation Constant (pKb)

-2.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.50

E002-1134 in Drug Discovery

Included in Screening Libraries

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

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E002-1134 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E002-1134?
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What is the minimum amount of E002-1134 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E002-1134
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E002-1134
  • 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 E002-1134 available by request