4464-0180 Screening compound: 3-benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

4464-0180 Screening compound: 3-benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
4464-0180 Screening compound: 3-benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4464-0180
3-benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

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

4464-0180

Molecular Formula

C18H18N2O2S2 (C18 H18 N2 O2 S2)

Compound Name

3-benzyl-6,6-dimethyl-2-thioxo-1,2,3,5,6,8-hexahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

4-benzyl-1212-dimethyl-5-sulfanylidene-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-3-one

SMILES

CC(C)(C1)OCc2c1c(C(N(Cc1ccccc1)C(N1)=S)=O)c1s2

InChI

InChI=1S/C18H18N2O2S2/c1-18(2)8-12-13(10-22-18)24-15-14(12)16(21)20(17(23)19-15)9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,19,23)

InChI Key

YXVJROUYSNWFDB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00391244

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.064

Distribution Coefficient, logD

3.983

Water Solubility, LogSw

-4.40

Polar Surface Area

34.838

Acid Dissociation Constant (pKa)

8.09

Base Dissociation Constant (pKb)

-11.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

4464-0180 in Drug Discovery

Included in Screening Libraries

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

RNA-Protein Interaction Inhibitors Library (1986 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4464-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4464-0180?
Check Price and Availability of 4464-0180, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4464-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4464-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4464-0180
  • 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 4464-0180 available by request