3993-2895 Screening compound: 2-methoxy-4-[(E)-1-propenyl]phenyl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether

3993-2895 Screening compound: 2-methoxy-4-[(E)-1-propenyl]phenyl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether
3993-2895 Screening compound: 2-methoxy-4-[(E)-1-propenyl]phenyl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 3993-2895
2-methoxy-4-[(E)-1-propenyl]phenyl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether

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

3993-2895

Molecular Formula

C21H22N2O2S (C21 H22 N2 O2 S)

Compound Name

2-methoxy-4-[(E)-1-propenyl]phenyl (2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl) ether

IUPAC name

3-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-5-methyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraene

SMILES

C/C=C/c(cc1)cc(OC)c1Oc1c(c(CCCC2)c2s2)c2nc(C)n1

InChI

InChI=1S/C21H22N2O2S/c1-4-7-14-10-11-16(17(12-14)24-3)25-20-19-15-8-5-6-9-18(15)26-21(19)23-13(2)22-20/h4,7,10-12H,5-6,8-9H2,1-3H3

InChI Key

OSMZAIOWCRFBJG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02329848

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.151

Distribution Coefficient, logD

6.151

Water Solubility, LogSw

-5.85

Polar Surface Area

34.670

Acid Dissociation Constant (pKa)

25.24

Base Dissociation Constant (pKb)

2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

3993-2895 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3993-2895 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3993-2895?
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What is the minimum amount of 3993-2895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3993-2895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3993-2895
  • 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 3993-2895 available by request