8016-7968 Screening compound: N~1~-[4-({[4,6-dioxo-1-phenethyl-2-thioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)phenyl]acetamide

8016-7968 Screening compound: N~1~-[4-({[4,6-dioxo-1-phenethyl-2-thioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)phenyl]acetamide
8016-7968 Screening compound: N~1~-[4-({[4,6-dioxo-1-phenethyl-2-thioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7968
N~1~-[4-({[4,6-dioxo-1-phenethyl-2-thioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)phenyl]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

8016-7968

Molecular Formula

C23H20F3N5O5S2 (C23 H20 F3 N5 O5 S2)

Compound Name

N~1~-[4-({[4,6-dioxo-1-phenethyl-2-thioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]amino}sulfonyl)phenyl]acetamide

IUPAC name

N-(4-{[46-dioxo-1-(2-phenylethyl)-2-sulfanylidene-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl]sulfamoyl}phenyl)acetamide

SMILES

CC(Nc(cc1)ccc1S(NC(C(F)(F)F)(C(C(N1)=O)=C(N2)N(CCc3ccccc3)C1=S)C2=O)(=O)=O)=O

InChI

InChI=1S/C23H20F3N5O5S2/c1-13(32)27-15-7-9-16(10-8-15)38(35,36)30-22(23(24,25)26)17-18(28-20(22)34)31(21(37)29-19(17)33)12-11-14-5-3-2-4-6-14/h2-10,30H,11-12H2,1H3,(H,27,32)(H,28,34)(H,29,33,37)/t22-/m0/s1

InChI Key

OFPKHYHYMPOYHZ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD05859271

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

567.57

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.180

Distribution Coefficient, logD

-1.414

Water Solubility, LogSw

-2.82

Polar Surface Area

117.850

Acid Dissociation Constant (pKa)

3.81

Base Dissociation Constant (pKb)

-1.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.74

8016-7968 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 8016-7968 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7968?
Check Price and Availability of 8016-7968, 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 8016-7968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7968
  • 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 8016-7968 available by request