3683-0079 Screening compound: methyl 3-{[3-benzyl-7-(tert-butyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}propanoate

3683-0079 Screening compound: methyl 3-{[3-benzyl-7-(tert-butyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}propanoate
3683-0079 Screening compound: methyl 3-{[3-benzyl-7-(tert-butyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3683-0079
methyl 3-{[3-benzyl-7-(tert-butyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}propanoate

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

3683-0079

Molecular Formula

C25H30N2O3S2 (C25 H30 N2 O3 S2)

Compound Name

methyl 3-{[3-benzyl-7-(tert-butyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}propanoate

IUPAC name

methyl 3-({4-benzyl-11-tert-butyl-3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}sulfanyl)propanoate

SMILES

CC(C)(C)C(CC1)Cc2c1c(C(N(Cc1ccccc1)C(SCCC(OC)=O)=N1)=O)c1s2

InChI

InChI=1S/C25H30N2O3S2/c1-25(2,3)17-10-11-18-19(14-17)32-22-21(18)23(29)27(15-16-8-6-5-7-9-16)24(26-22)31-13-12-20(28)30-4/h5-9,17H,10-15H2,1-4H3/t17-/m1/s1

InChI Key

FYYHKVWYGPQXAU-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD01876522

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.66

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.100

Distribution Coefficient, logD

6.100

Water Solubility, LogSw

-5.48

Polar Surface Area

46.444

Acid Dissociation Constant (pKa)

23.13

Base Dissociation Constant (pKb)

-4.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

3683-0079 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3683-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3683-0079?
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What is the minimum amount of 3683-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3683-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3683-0079
  • 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 3683-0079 available by request