4789-3977 Screening compound: 1-(4-chlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone

4789-3977 Screening compound: 1-(4-chlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone
4789-3977 Screening compound: 1-(4-chlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4789-3977
1-(4-chlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone

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

4789-3977

Molecular Formula

C19H17ClN2OS2 (C19 H17 ClN2 OS2)

Compound Name

1-(4-chlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]-1-ethanone

IUPAC name

1-(4-chlorophenyl)-2-({11-methyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-yl}sulfanyl)ethan-1-one

SMILES

CC(CC1)Cc2c1c(c(SCC(c(cc1)ccc1Cl)=O)ncn1)c1s2

InChI

InChI=1S/C19H17ClN2OS2/c1-11-2-7-14-16(8-11)25-19-17(14)18(21-10-22-19)24-9-15(23)12-3-5-13(20)6-4-12/h3-6,10-11H,2,7-9H2,1H3/t11-/m1/s1

InChI Key

AJBWKBBSQOCZNH-LLVKDONJSA-N

MDL Number (MFCD)

MFCD02968201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.94

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.584

Distribution Coefficient, logD

5.584

Water Solubility, LogSw

-6.10

Polar Surface Area

34.180

Acid Dissociation Constant (pKa)

15.98

Base Dissociation Constant (pKb)

2.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

4789-3977 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4789-3977 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4789-3977?
Check Price and Availability of 4789-3977, 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 4789-3977 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4789-3977
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4789-3977
  • 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 4789-3977 available by request