8014-0363 Screening compound: N~1~-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

8014-0363 Screening compound: N~1~-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
8014-0363 Screening compound: N~1~-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-0363
N~1~-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]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

8014-0363

Molecular Formula

C25H19ClF3N3O2S2 (C25 H19 ClF3 N3 O2 S2)

Compound Name

N~1~-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

IUPAC name

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

SMILES

O=C(CSC(N1c2ccccc2)=Nc(sc2c3CCCC2)c3C1=O)Nc(cc(C(F)(F)F)cc1)c1Cl

InChI

InChI=1S/C25H19ClF3N3O2S2/c26-17-11-10-14(25(27,28)29)12-18(17)30-20(33)13-35-24-31-22-21(16-8-4-5-9-19(16)36-22)23(34)32(24)15-6-2-1-3-7-15/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,30,33)

InChI Key

UNQZCBJVOPXDSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02361278

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.02

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.126

Distribution Coefficient, logD

6.110

Water Solubility, LogSw

-6.48

Polar Surface Area

47.434

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

-0.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

8014-0363 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 8014-0363 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-0363?
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What is the minimum amount of 8014-0363 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-0363
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-0363
  • 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 8014-0363 available by request