4052-1601 Screening compound: N~1~-(2-morpholinoethyl)-2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

4052-1601 Screening compound: N~1~-(2-morpholinoethyl)-2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
4052-1601 Screening compound: N~1~-(2-morpholinoethyl)-2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4052-1601
N~1~-(2-morpholinoethyl)-2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

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

4052-1601

Molecular Formula

C18H24N4O3S2 (C18 H24 N4 O3 S2)

Compound Name

N~1~-(2-morpholinoethyl)-2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

IUPAC name

N-[2-(morpholin-4-yl)ethyl]-2-({3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}sulfanyl)acetamide

SMILES

O=C(CSC(N1)=Nc(sc2c3CCCC2)c3C1=O)NCCN1CCOCC1

InChI

InChI=1S/C18H24N4O3S2/c23-14(19-5-6-22-7-9-25-10-8-22)11-26-18-20-16(24)15-12-3-1-2-4-13(12)27-17(15)21-18/h1-11H2,(H,19,23)(H,20,21,24)

InChI Key

QDHPTFIVHFPSEU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02233937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.185

Distribution Coefficient, logD

1.129

Water Solubility, LogSw

-1.75

Polar Surface Area

70.528

Acid Dissociation Constant (pKa)

8.62

Base Dissociation Constant (pKb)

6.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.10

4052-1601 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 4052-1601 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4052-1601?
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What is the minimum amount of 4052-1601 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4052-1601
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4052-1601
  • 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 4052-1601 available by request