4408-0641 Screening compound: 1H-1,3-benzimidazol-2-yl (5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) sulfide

4408-0641 Screening compound: 1H-1,3-benzimidazol-2-yl (5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) sulfide
4408-0641 Screening compound: 1H-1,3-benzimidazol-2-yl (5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4408-0641
1H-1,3-benzimidazol-2-yl (5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) sulfide

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

4408-0641

Molecular Formula

C17H14N4S2 (C17 H14 N4 S2)

Compound Name

1H-1,3-benzimidazol-2-yl (5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) sulfide

IUPAC name

3-(1H-13-benzodiazol-2-ylsulfanyl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraene

SMILES

C(CC1)Cc2c1sc1ncnc(Sc3nc(cccc4)c4[nH]3)c12

InChI

InChI=1S/C17H14N4S2/c1-4-8-13-10(5-1)14-15(22-13)18-9-19-16(14)23-17-20-11-6-2-3-7-12(11)21-17/h2-3,6-7,9H,1,4-5,8H2,(H,20,21)

InChI Key

VSDOOWLAAJQPTG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00394977

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.498

Distribution Coefficient, logD

4.474

Water Solubility, LogSw

-4.76

Polar Surface Area

38.947

Acid Dissociation Constant (pKa)

13.99

Base Dissociation Constant (pKb)

6.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

4408-0641 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Immunological Library (6760 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 4408-0641 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4408-0641?
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What is the minimum amount of 4408-0641 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4408-0641
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4408-0641
  • 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 4408-0641 available by request