8640-0139 Screening compound: 2-[(3-ethyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-(4-methylphenyl)acetamide

8640-0139 Screening compound: 2-[(3-ethyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-(4-methylphenyl)acetamide
8640-0139 Screening compound: 2-[(3-ethyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-(4-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0139
2-[(3-ethyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-(4-methylphenyl)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

8640-0139

Molecular Formula

C21H24N4O2S2 (C21 H24 N4 O2 S2)

Compound Name

2-[(3-ethyl-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N~1~-(4-methylphenyl)acetamide

IUPAC name

2-({4-ethyl-11-methyl-3-oxo-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}sulfanyl)-N-(4-methylphenyl)acetamide

SMILES

CCN1C(SCC(Nc2ccc(C)cc2)=O)=Nc(sc2c3CCN(C)C2)c3C1=O

InChI

InChI=1S/C21H24N4O2S2/c1-4-25-20(27)18-15-9-10-24(3)11-16(15)29-19(18)23-21(25)28-12-17(26)22-14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3,(H,22,26)

InChI Key

YPWGSHNYWIQSOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04011466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.267

Distribution Coefficient, logD

3.257

Water Solubility, LogSw

-3.55

Polar Surface Area

52.150

Acid Dissociation Constant (pKa)

12.90

Base Dissociation Constant (pKb)

5.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

8640-0139 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8640-0139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0139?
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What is the minimum amount of 8640-0139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0139
  • 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 8640-0139 available by request