4112-0913 Screening compound: 3,4-dimethylphenyl (2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether

4112-0913 Screening compound: 3,4-dimethylphenyl (2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether
4112-0913 Screening compound: 3,4-dimethylphenyl (2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-0913
3,4-dimethylphenyl (2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether

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

4112-0913

Molecular Formula

C20H22N2OS (C20 H22 N2 OS)

Compound Name

3,4-dimethylphenyl (2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether

IUPAC name

3-(34-dimethylphenoxy)-511-dimethyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraene

SMILES

CC(CC1)Cc(sc2nc(C)n3)c1c2c3Oc1cc(C)c(C)cc1

InChI

InChI=1S/C20H22N2OS/c1-11-5-8-16-17(9-11)24-20-18(16)19(21-14(4)22-20)23-15-7-6-12(2)13(3)10-15/h6-7,10-11H,5,8-9H2,1-4H3/t11-/m1/s1

InChI Key

GDEVCTZVGWRCBW-LLVKDONJSA-N

MDL Number (MFCD)

MFCD02361494

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.47

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.413

Distribution Coefficient, logD

6.413

Water Solubility, LogSw

-6.08

Polar Surface Area

26.953

Acid Dissociation Constant (pKa)

23.19

Base Dissociation Constant (pKb)

2.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

4112-0913 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4112-0913 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-0913?
Check Price and Availability of 4112-0913, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4112-0913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-0913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-0913
  • 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 4112-0913 available by request