A0017036 Screening compound: 2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

A0017036 Screening compound: 2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
A0017036 Screening compound: 2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0017036
2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)-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

A0017036

Molecular Formula

C31H28ClN3O2S2 (C31 H28 ClN3 O2 S2)

Compound Name

2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(3,5-dimethylphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

IUPAC name

2-{[(3-chlorophenyl)methyl]sulfanyl}-N-(35-dimethylphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)-3H4H-thieno[23-d]pyrimidine-6-carboxamide

SMILES

Cc1c(C(Nc2cc(C)cc(C)c2)=O)sc(N=C(N2CCc3ccccc3)SCc3cccc(Cl)c3)c1C2=O

InChI

InChI=1S/C31H28ClN3O2S2/c1-19-14-20(2)16-25(15-19)33-28(36)27-21(3)26-29(39-27)34-31(38-18-23-10-7-11-24(32)17-23)35(30(26)37)13-12-22-8-5-4-6-9-22/h4-11,14-17H,12-13,18H2,1-3H3,(H,33,36)

InChI Key

SRCSRTQYBYLVNR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649091

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

574.17

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.656

Distribution Coefficient, logD

7.655

Water Solubility, LogSw

-6.37

Polar Surface Area

48.743

Acid Dissociation Constant (pKa)

10.46

Base Dissociation Constant (pKb)

-1.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.40

A0017036 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0017036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0017036?
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What is the minimum amount of A0017036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0017036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0017036
  • 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 A0017036 available by request