A0016715 Screening compound: 3-benzyl-5-methyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-N-[2-(trifluoromethyl)phenyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

A0016715 Screening compound: 3-benzyl-5-methyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-N-[2-(trifluoromethyl)phenyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
A0016715 Screening compound: 3-benzyl-5-methyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-N-[2-(trifluoromethyl)phenyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016715
3-benzyl-5-methyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-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

A0016715

Molecular Formula

C29H21F3N4O4S2 (C29 H21 F3 N4 O4 S2)

Compound Name

3-benzyl-5-methyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-N-[2-(trifluoromethyl)phenyl]-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

IUPAC name

3-benzyl-5-methyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-4-oxo-N-[2-(trifluoromethyl)phenyl]-3H4H-thieno[23-d]pyrimidine-6-carboxamide

SMILES

Cc1c(C(Nc2c(C(F)(F)F)cccc2)=O)sc(N=C(N2Cc3ccccc3)SCc3cc([N+]([O-])=O)ccc3)c1C2=O

InChI

InChI=1S/C29H21F3N4O4S2/c1-17-23-26(42-24(17)25(37)33-22-13-6-5-12-21(22)29(30,31)32)34-28(35(27(23)38)15-18-8-3-2-4-9-18)41-16-19-10-7-11-20(14-19)36(39)40/h2-14H,15-16H2,1H3,(H,33,37)

InChI Key

YSLOMCFMELWLLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

610.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.784

Distribution Coefficient, logD

6.783

Water Solubility, LogSw

-5.79

Polar Surface Area

81.448

Acid Dissociation Constant (pKa)

9.86

Base Dissociation Constant (pKb)

-2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.80

A0016715 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 A0016715 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016715?
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What is the minimum amount of A0016715 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016715
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016715
  • 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 A0016715 available by request