8640-0176 Screening compound: 3-(4-chlorophenyl)-6,6-dimethyl-1-phenethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

8640-0176 Screening compound: 3-(4-chlorophenyl)-6,6-dimethyl-1-phenethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
8640-0176 Screening compound: 3-(4-chlorophenyl)-6,6-dimethyl-1-phenethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0176
3-(4-chlorophenyl)-6,6-dimethyl-1-phenethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

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

8640-0176

Molecular Formula

C25H23ClN2O3S (C25 H23 ClN2 O3 S)

Compound Name

3-(4-chlorophenyl)-6,6-dimethyl-1-phenethyl-1,5,6,8-tetrahydro-2H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

IUPAC name

4-(4-chlorophenyl)-1212-dimethyl-6-(2-phenylethyl)-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-35-dione

SMILES

CC(C)(C1)OCc2c1c(C(N(c(cc1)ccc1Cl)C(N1CCc3ccccc3)=O)=O)c1s2

InChI

InChI=1S/C25H23ClN2O3S/c1-25(2)14-19-20(15-31-25)32-23-21(19)22(29)28(18-10-8-17(26)9-11-18)24(30)27(23)13-12-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3

InChI Key

XSWAFMGBWZJADD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04020400

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.99

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.594

Distribution Coefficient, logD

5.594

Water Solubility, LogSw

-6.05

Polar Surface Area

38.703

Acid Dissociation Constant (pKa)

25.82

Base Dissociation Constant (pKb)

-10.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

8640-0176 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 8640-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0176?
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What is the minimum amount of 8640-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0176
  • 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 8640-0176 available by request