A0016975 Screening compound: 2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-5-methyl-4-oxo-3-(2-phenylethyl)-N-[2-(trifluoromethyl)phenyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

A0016975 Screening compound: 2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-5-methyl-4-oxo-3-(2-phenylethyl)-N-[2-(trifluoromethyl)phenyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
A0016975 Screening compound: 2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-5-methyl-4-oxo-3-(2-phenylethyl)-N-[2-(trifluoromethyl)phenyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016975
2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-5-methyl-4-oxo-3-(2-phenylethyl)-N-[2-(trifluoromethyl)phenyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

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

A0016975

Molecular Formula

C29H28F3N3O3S2 (C29 H28 F3 N3 O3 S2)

Compound Name

2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-5-methyl-4-oxo-3-(2-phenylethyl)-N-[2-(trifluoromethyl)phenyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

IUPAC name

2-[(33-dimethyl-2-oxobutyl)sulfanyl]-5-methyl-4-oxo-3-(2-phenylethyl)-N-[2-(trifluoromethyl)phenyl]-3H4H-thieno[23-d]pyrimidine-6-carboxamide

SMILES

CC(C)(C)C(CSC(N1CCc2ccccc2)=Nc(sc(C(Nc2c(C(F)(F)F)cccc2)=O)c2C)c2C1=O)=O

InChI

InChI=1S/C29H28F3N3O3S2/c1-17-22-25(40-23(17)24(37)33-20-13-9-8-12-19(20)29(30,31)32)34-27(39-16-21(36)28(2,3)4)35(26(22)38)15-14-18-10-6-5-7-11-18/h5-13H,14-16H2,1-4H3,(H,33,37)

InChI Key

XPISJEAYDCSJRO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649084

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

587.69

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.547

Distribution Coefficient, logD

6.546

Water Solubility, LogSw

-5.78

Polar Surface Area

61.564

Acid Dissociation Constant (pKa)

9.86

Base Dissociation Constant (pKb)

-1.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

A0016975 in Drug Discovery

Included in Screening Libraries

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 A0016975 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016975?
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What is the minimum amount of A0016975 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016975
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016975
  • 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 A0016975 available by request