C117-0077 Screening compound: 5-(4-ethoxyphenyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0077 Screening compound: 5-(4-ethoxyphenyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0077 Screening compound: 5-(4-ethoxyphenyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-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 C117-0077
5-(4-ethoxyphenyl)-2-{[(4-nitrophenyl)methyl]sulfanyl}-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

C117-0077

Molecular Formula

C26H24N4O5S (C26 H24 N4 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc1ccc(C(C(C(CCC2)=O)=C2N2)C(C(N3)=O)=C2N=C3SCc(cc2)ccc2[N+]([O-])=O)cc1

InChI

InChI=1S/C26H24N4O5S/c1-2-35-18-12-8-16(9-13-18)21-22-19(4-3-5-20(22)31)27-24-23(21)25(32)29-26(28-24)36-14-15-6-10-17(11-7-15)30(33)34/h6-13,21H,2-5,14H2,1H3,(H2,27,28,29,32)/t21-/m1/s1

InChI Key

ZMNFFYYSOKSDPH-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD04457284

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.57

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.579

Distribution Coefficient, logD

2.141

Water Solubility, LogSw

-3.93

Polar Surface Area

97.856

Acid Dissociation Constant (pKa)

5.98

Base Dissociation Constant (pKb)

1.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

References: we are preparing a list of scientific research reports with C117-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0077?
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What is the minimum amount of C117-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0077
  • 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 C117-0077 available by request