4789-3990 Screening compound: 4-(benzylsulfanyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

4789-3990 Screening compound: 4-(benzylsulfanyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
4789-3990 Screening compound: 4-(benzylsulfanyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4789-3990
4-(benzylsulfanyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

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

4789-3990

Molecular Formula

C18H18N2S2 (C18 H18 N2 S2)

Compound Name

4-(benzylsulfanyl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

IUPAC name

3-(benzylsulfanyl)-11-methyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraene

SMILES

CC(CC1)Cc(sc2ncn3)c1c2c3SCc1ccccc1

InChI

InChI=1S/C18H18N2S2/c1-12-7-8-14-15(9-12)22-18-16(14)17(19-11-20-18)21-10-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3/t12-/m1/s1

InChI Key

VXHINJYXOVPRLB-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD02968214

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.49

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.187

Distribution Coefficient, logD

5.187

Water Solubility, LogSw

-5.34

Polar Surface Area

20.934

Acid Dissociation Constant (pKa)

23.19

Base Dissociation Constant (pKb)

3.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

4789-3990 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antifungal Library (16415 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4789-3990 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4789-3990?
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What is the minimum amount of 4789-3990 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4789-3990
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4789-3990
  • 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 4789-3990 available by request