3948-1007 Screening compound: (6E)-6-[(1-{2-[2-(butan-2-yl)phenoxy]ethyl}-1H-indol-3-yl)methylidene]-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3948-1007 Screening compound: (6E)-6-[(1-{2-[2-(butan-2-yl)phenoxy]ethyl}-1H-indol-3-yl)methylidene]-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3948-1007 Screening compound: (6E)-6-[(1-{2-[2-(butan-2-yl)phenoxy]ethyl}-1H-indol-3-yl)methylidene]-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3948-1007
(6E)-6-[(1-{2-[2-(butan-2-yl)phenoxy]ethyl}-1H-indol-3-yl)methylidene]-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

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

3948-1007

Molecular Formula

C27H24F3N5O2S (C27 H24 F3 N5 O2 S)

Compound Name

(6E)-6-[(1-{2-[2-(butan-2-yl)phenoxy]ethyl}-1H-indol-3-yl)methylidene]-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6E)-6-[(1-{2-[2-(butan-2-yl)phenoxy]ethyl}-1H-indol-3-yl)methylidene]-5-imino-2-(trifluoromethyl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCC(C)c(cccc1)c1OCCn1c(cccc2)c2c(/C=C(\C(N2N=C(C(F)(F)F)SC2=N2)=N)/C2=O)c1

InChI

InChI=1S/C27H24F3N5O2S/c1-3-16(2)18-8-5-7-11-22(18)37-13-12-34-15-17(19-9-4-6-10-21(19)34)14-20-23(31)35-26(32-24(20)36)38-25(33-35)27(28,29)30/h4-11,14-16,31H,3,12-13H2,1-2H3/t16-/m0/s1

InChI Key

AZDNMFNZNZGMNJ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02753600

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.606

Distribution Coefficient, logD

4.418

Water Solubility, LogSw

-5.59

Polar Surface Area

64.234

Acid Dissociation Constant (pKa)

24.43

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

3948-1007 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 3948-1007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3948-1007?
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What is the minimum amount of 3948-1007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3948-1007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3948-1007
  • 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 3948-1007 available by request