C318-0133 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C318-0133 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C318-0133 Screening compound: 2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C318-0133
2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-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

C318-0133

Molecular Formula

C28H28ClN3O4S (C28 H28 ClN3 O4 S)

Compound Name

2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

2-{[(2-chlorophenyl)methyl]sulfanyl}-5-(25-dimethoxyphenyl)-88-dimethyl-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CC(C)(C1)CC(NC(N=C(N2)SCc(cccc3)c3Cl)=C(C3c(cc(cc4)OC)c4OC)C2=O)=C3C1=O

InChI

InChI=1S/C28H28ClN3O4S/c1-28(2)12-19-23(20(33)13-28)22(17-11-16(35-3)9-10-21(17)36-4)24-25(30-19)31-27(32-26(24)34)37-14-15-7-5-6-8-18(15)29/h5-11,22H,12-14H2,1-4H3,(H2,30,31,32,34)/t22-/m1/s1

InChI Key

NRYJBCQCHAOKQV-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14748296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.07

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.175

Distribution Coefficient, logD

3.355

Water Solubility, LogSw

-5.64

Polar Surface Area

72.525

Acid Dissociation Constant (pKa)

5.59

Base Dissociation Constant (pKb)

-0.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.10

C318-0133 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C318-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C318-0133?
Check Price and Availability of C318-0133, 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 C318-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C318-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C318-0133
  • 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 C318-0133 available by request