C117-0041 Screening compound: 2-(ethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0041 Screening compound: 2-(ethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0041 Screening compound: 2-(ethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-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 C117-0041
2-(ethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-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

C117-0041

Molecular Formula

C22H25N3O5S (C22 H25 N3 O5 S)

Compound Name

2-(ethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

2-(ethylsulfanyl)-5-(345-trimethoxyphenyl)-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CCSC(N1)=NC(NC(CCC2)=C(C3c(cc4OC)cc(OC)c4OC)C2=O)=C3C1=O

InChI

InChI=1S/C22H25N3O5S/c1-5-31-22-24-20-18(21(27)25-22)16(17-12(23-20)7-6-8-13(17)26)11-9-14(28-2)19(30-4)15(10-11)29-3/h9-10,16H,5-8H2,1-4H3,(H2,23,24,25,27)/t16-/m1/s1

InChI Key

ZIXVZKADWVKGPF-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD04457255

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.412

Distribution Coefficient, logD

0.724

Water Solubility, LogSw

-2.95

Polar Surface Area

80.600

Acid Dissociation Constant (pKa)

5.72

Base Dissociation Constant (pKb)

1.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

References: we are preparing a list of scientific research reports with C117-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0041?
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What is the minimum amount of C117-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0041
  • 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 C117-0041 available by request