A0016697 Screening compound: ethyl 2-{[3-benzyl-6-(cyclohexylcarbamoyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate

A0016697 Screening compound: ethyl 2-{[3-benzyl-6-(cyclohexylcarbamoyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
A0016697 Screening compound: ethyl 2-{[3-benzyl-6-(cyclohexylcarbamoyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016697
ethyl 2-{[3-benzyl-6-(cyclohexylcarbamoyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate

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

A0016697

Molecular Formula

C25H29N3O4S2 (C25 H29 N3 O4 S2)

Compound Name

ethyl 2-{[3-benzyl-6-(cyclohexylcarbamoyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate

IUPAC name

ethyl 2-{[3-benzyl-6-(cyclohexylcarbamoyl)-5-methyl-4-oxo-3H4H-thieno[23-d]pyrimidin-2-yl]sulfanyl}acetate

SMILES

CCOC(CSC(N1Cc2ccccc2)=Nc(sc(C(NC2CCCCC2)=O)c2C)c2C1=O)=O

InChI

InChI=1S/C25H29N3O4S2/c1-3-32-19(29)15-33-25-27-23-20(24(31)28(25)14-17-10-6-4-7-11-17)16(2)21(34-23)22(30)26-18-12-8-5-9-13-18/h4,6-7,10-11,18H,3,5,8-9,12-15H2,1-2H3,(H,26,30)

InChI Key

YFACOAMWGQQVQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649051

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.973

Distribution Coefficient, logD

4.973

Water Solubility, LogSw

-4.52

Polar Surface Area

70.242

Acid Dissociation Constant (pKa)

13.06

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.00

A0016697 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 A0016697 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016697?
Check Price and Availability of A0016697, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of A0016697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016697
  • 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 A0016697 available by request