C728-0604 Screening compound: 7-acetyl-1-butyl-3-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione

C728-0604 Screening compound: 7-acetyl-1-butyl-3-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
C728-0604 Screening compound: 7-acetyl-1-butyl-3-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C728-0604
7-acetyl-1-butyl-3-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,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

C728-0604

Molecular Formula

C21H21ClFN3O3S (C21 H21 ClFN3 O3 S)

Compound Name

7-acetyl-1-butyl-3-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione

IUPAC name

11-acetyl-6-butyl-4-(3-chloro-4-fluorophenyl)-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-35-dione

SMILES

CCCCN(c(sc(C1)c2CCN1C(C)=O)c2C(N1c(cc2)cc(Cl)c2F)=O)C1=O

InChI

InChI=1S/C21H21ClFN3O3S/c1-3-4-8-25-20-18(14-7-9-24(12(2)27)11-17(14)30-20)19(28)26(21(25)29)13-5-6-16(23)15(22)10-13/h5-6,10H,3-4,7-9,11H2,1-2H3

InChI Key

PWDNZOLHQOTUIV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14788790

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.798

Distribution Coefficient, logD

3.798

Water Solubility, LogSw

-4.53

Polar Surface Area

48.407

Acid Dissociation Constant (pKa)

23.78

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

C728-0604 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 C728-0604 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C728-0604?
Check Price and Availability of C728-0604, 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 C728-0604 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C728-0604
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C728-0604
  • 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 C728-0604 available by request