F396-1102 Screening compound: 2-[(3-butyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N~1~-[4-(trifluoromethyl)phenyl]acetamide

F396-1102 Screening compound: 2-[(3-butyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N~1~-[4-(trifluoromethyl)phenyl]acetamide
F396-1102 Screening compound: 2-[(3-butyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N~1~-[4-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F396-1102
2-[(3-butyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N~1~-[4-(trifluoromethyl)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

F396-1102

Molecular Formula

C22H19F3N4O2S2 (C22 H19 F3 N4 O2 S2)

Compound Name

2-[(3-butyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N~1~-[4-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-({5-butyl-6-oxo-8-thia-3510-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)31012-pentaen-4-yl}sulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide

SMILES

CCCCN(C1=O)C(SCC(Nc2ccc(C(F)(F)F)cc2)=O)=Nc2c1sc1ncccc12

InChI

InChI=1S/C22H19F3N4O2S2/c1-2-3-11-29-20(31)18-17(15-5-4-10-26-19(15)33-18)28-21(29)32-12-16(30)27-14-8-6-13(7-9-14)22(23,24)25/h4-10H,2-3,11-12H2,1H3,(H,27,30)

InChI Key

WEJRSUCDPCUYQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16635754

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.186

Distribution Coefficient, logD

5.186

Water Solubility, LogSw

-5.06

Polar Surface Area

57.071

Acid Dissociation Constant (pKa)

12.90

Base Dissociation Constant (pKb)

2.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

F396-1102 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 F396-1102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F396-1102?
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What is the minimum amount of F396-1102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F396-1102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F396-1102
  • 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 F396-1102 available by request