3931-2544 Screening compound: 2-[(3-allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-(2-morpholinoethyl)acetamide

3931-2544 Screening compound: 2-[(3-allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-(2-morpholinoethyl)acetamide
3931-2544 Screening compound: 2-[(3-allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-(2-morpholinoethyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3931-2544
2-[(3-allyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-(2-morpholinoethyl)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

3931-2544

Molecular Formula

C21H28N4O3S2 (C21 H28 N4 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

C=CCN1C(SCC(NCCN2CCOCC2)=O)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C21H28N4O3S2/c1-2-8-25-20(27)18-15-5-3-4-6-16(15)30-19(18)23-21(25)29-14-17(26)22-7-9-24-10-12-28-13-11-24/h2H,1,3-14H2,(H,22,26)

InChI Key

IEDIBDKVXJMJAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02222339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.974

Distribution Coefficient, logD

1.944

Water Solubility, LogSw

-2.30

Polar Surface Area

62.048

Acid Dissociation Constant (pKa)

14.30

Base Dissociation Constant (pKb)

6.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.10

3931-2544 in Drug Discovery

Included in Screening Libraries

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 3931-2544 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3931-2544?
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What is the minimum amount of 3931-2544 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3931-2544
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3931-2544
  • 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 3931-2544 available by request