4408-0129 Screening compound: 2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N~1~-(3-methylphenyl)acetamide

4408-0129 Screening compound: 2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N~1~-(3-methylphenyl)acetamide
4408-0129 Screening compound: 2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N~1~-(3-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4408-0129
2-{[3-(4-ethoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N~1~-(3-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

4408-0129

Molecular Formula

C27H27N3O3S2 (C27 H27 N3 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc1)ccc1N1C(SCC(Nc2cc(C)ccc2)=O)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C27H27N3O3S2/c1-3-33-20-13-11-19(12-14-20)30-26(32)24-21-9-4-5-10-22(21)35-25(24)29-27(30)34-16-23(31)28-18-8-6-7-17(2)15-18/h6-8,11-15H,3-5,9-10,16H2,1-2H3,(H,28,31)

InChI Key

MEDPTZXNCBAJSS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03153489

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.66

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.751

Distribution Coefficient, logD

5.751

Water Solubility, LogSw

-5.32

Polar Surface Area

55.255

Acid Dissociation Constant (pKa)

13.29

Base Dissociation Constant (pKb)

0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

4408-0129 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4408-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4408-0129?
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What is the minimum amount of 4408-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4408-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4408-0129
  • 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 4408-0129 available by request