8001-9830 Screening compound: N-mesityl-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

8001-9830 Screening compound: N-mesityl-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
8001-9830 Screening compound: N-mesityl-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-9830
N-mesityl-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

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

8001-9830

Molecular Formula

C28H29N3O2S2 (C28 H29 N3 O2 S2)

Compound Name

N-mesityl-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

IUPAC name

2-({3-oxo-4-phenyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}sulfanyl)-N-(246-trimethylphenyl)propanamide

SMILES

CC(C(Nc1c(C)cc(C)cc1C)=O)SC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O

InChI

InChI=1S/C28H29N3O2S2/c1-16-14-17(2)24(18(3)15-16)29-25(32)19(4)34-28-30-26-23(21-12-8-9-13-22(21)35-26)27(33)31(28)20-10-6-5-7-11-20/h5-7,10-11,14-15,19H,8-9,12-13H2,1-4H3,(H,29,32)/t19-/m0/s1

InChI Key

DZJZKOYXWZWCQJ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD00321489

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.69

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.098

Distribution Coefficient, logD

6.098

Water Solubility, LogSw

-5.32

Polar Surface Area

46.950

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

0.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.14

8001-9830 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8001-9830 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-9830?
Check Price and Availability of 8001-9830, 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 8001-9830 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-9830
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-9830
  • 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 8001-9830 available by request