4112-3793 Screening compound: tert-butyl 2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate

4112-3793 Screening compound: tert-butyl 2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
4112-3793 Screening compound: tert-butyl 2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-3793
tert-butyl 2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-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

4112-3793

Molecular Formula

C17H22N2O2S2 (C17 H22 N2 O2 S2)

Compound Name

tert-butyl 2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetate

IUPAC name

tert-butyl 2-({5-methyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-yl}sulfanyl)acetate

SMILES

CC(C)(C)OC(CSc1c(c(CCCC2)c2s2)c2nc(C)n1)=O

InChI

InChI=1S/C17H22N2O2S2/c1-10-18-15(22-9-13(20)21-17(2,3)4)14-11-7-5-6-8-12(11)23-16(14)19-10/h5-9H2,1-4H3

InChI Key

PPQYRCXELJQTRU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02330078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.965

Distribution Coefficient, logD

4.965

Water Solubility, LogSw

-4.78

Polar Surface Area

38.847

Acid Dissociation Constant (pKa)

20.08

Base Dissociation Constant (pKb)

4.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.80

4112-3793 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 4112-3793 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-3793?
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What is the minimum amount of 4112-3793 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-3793
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-3793
  • 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 4112-3793 available by request