6850-0113 Screening compound: N~1~-[5-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

6850-0113 Screening compound: N~1~-[5-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
6850-0113 Screening compound: N~1~-[5-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6850-0113
N~1~-[5-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

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

6850-0113

Molecular Formula

C27H23N5O2S3 (C27 H23 N5 O2 S3)

Compound Name

N~1~-[5-(2-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

IUPAC name

N-[5-(2-methylphenyl)-124-thiadiazol-3-yl]-2-({3-oxo-4-phenyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}sulfanyl)acetamide

SMILES

Cc(cccc1)c1-c1nc(NC(CSC(N2c3ccccc3)=Nc(sc3c4CCCC3)c4C2=O)=O)ns1

InChI

InChI=1S/C27H23N5O2S3/c1-16-9-5-6-12-18(16)23-29-26(31-37-23)28-21(33)15-35-27-30-24-22(19-13-7-8-14-20(19)36-24)25(34)32(27)17-10-3-2-4-11-17/h2-6,9-12H,7-8,13-15H2,1H3,(H,28,31,33)

InChI Key

XONGHFRVGDQTKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD11999901

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.71

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.977

Distribution Coefficient, logD

5.977

Water Solubility, LogSw

-5.44

Polar Surface Area

69.813

Acid Dissociation Constant (pKa)

12.54

Base Dissociation Constant (pKb)

-0.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

6850-0113 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 6850-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6850-0113?
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What is the minimum amount of 6850-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6850-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6850-0113
  • 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 6850-0113 available by request