C117-0100 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-methoxyphenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0100 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-methoxyphenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0100 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-methoxyphenyl)-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 C117-0100
2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-methoxyphenyl)-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

C117-0100

Molecular Formula

C25H22FN3O3S (C25 H22 FN3 O3 S)

Compound Name

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

IUPAC name

2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-methoxyphenyl)-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

COc1ccc(C(C(C(CCC2)=O)=C2N2)C(C(N3)=O)=C2N=C3SCc(cccc2)c2F)cc1

InChI

InChI=1S/C25H22FN3O3S/c1-32-16-11-9-14(10-12-16)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)33-13-15-5-2-3-6-17(15)26/h2-3,5-6,9-12,20H,4,7-8,13H2,1H3,(H2,27,28,29,31)/t20-/m1/s1

InChI Key

GEWORYGYIOWQAM-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD04457304

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.831

Distribution Coefficient, logD

2.393

Water Solubility, LogSw

-4.10

Polar Surface Area

64.894

Acid Dissociation Constant (pKa)

5.98

Base Dissociation Constant (pKb)

1.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

References: we are preparing a list of scientific research reports with C117-0100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0100?
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What is the minimum amount of C117-0100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0100
  • 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 C117-0100 available by request