A0016976 Screening compound: 2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-N-(3,5-dimethylphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

A0016976 Screening compound: 2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-N-(3,5-dimethylphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
A0016976 Screening compound: 2-[(3,3-dimethyl-2-oxobutyl)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 A0016976
2-[(3,3-dimethyl-2-oxobutyl)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

A0016976

Molecular Formula

C30H33N3O3S2 (C30 H33 N3 O3 S2)

Compound Name

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

IUPAC name

2-[(33-dimethyl-2-oxobutyl)sulfanyl]-N-(35-dimethylphenyl)-5-methyl-4-oxo-3-(2-phenylethyl)-3H4H-thieno[23-d]pyrimidine-6-carboxamide

SMILES

CC(C)(C)C(CSC(N1CCc2ccccc2)=Nc(sc(C(Nc2cc(C)cc(C)c2)=O)c2C)c2C1=O)=O

InChI

InChI=1S/C30H33N3O3S2/c1-18-14-19(2)16-22(15-18)31-26(35)25-20(3)24-27(38-25)32-29(37-17-23(34)30(4,5)6)33(28(24)36)13-12-21-10-8-7-9-11-21/h7-11,14-16H,12-13,17H2,1-6H3,(H,31,35)

InChI Key

FWCDSMQQWGKXMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649085

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.74

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.526

Distribution Coefficient, logD

6.526

Water Solubility, LogSw

-5.65

Polar Surface Area

62.261

Acid Dissociation Constant (pKa)

10.46

Base Dissociation Constant (pKb)

-1.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

A0016976 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 A0016976 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0016976 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016976
  • 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 A0016976 available by request