8016-9261 Screening compound: methyl 2-({2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate

8016-9261 Screening compound: methyl 2-({2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
8016-9261 Screening compound: methyl 2-({2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9261
methyl 2-({2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate

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

8016-9261

Molecular Formula

C20H19N3O4S2 (C20 H19 N3 O4 S2)

Compound Name

methyl 2-({2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate

IUPAC name

methyl 2-[2-({3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}sulfanyl)acetamido]benzoate

SMILES

COC(c(cccc1)c1NC(CSC(N1)=Nc(sc2c3CCCC2)c3C1=O)=O)=O

InChI

InChI=1S/C20H19N3O4S2/c1-27-19(26)11-6-2-4-8-13(11)21-15(24)10-28-20-22-17(25)16-12-7-3-5-9-14(12)29-18(16)23-20/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,21,24)(H,22,23,25)

InChI Key

FHKNLUUZAQJIGD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03296939

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.314

Distribution Coefficient, logD

3.289

Water Solubility, LogSw

-3.95

Polar Surface Area

77.949

Acid Dissociation Constant (pKa)

8.62

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

8016-9261 in Drug Discovery

Included in Screening Libraries

Human Receptors Annotated Library (5376 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-9261 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9261?
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What is the minimum amount of 8016-9261 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9261
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9261
  • 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 8016-9261 available by request