C117-0155 Screening compound: 5-(4-chlorophenyl)-2-(ethylsulfanyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0155 Screening compound: 5-(4-chlorophenyl)-2-(ethylsulfanyl)-8,8-dimethyl-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0155 Screening compound: 5-(4-chlorophenyl)-2-(ethylsulfanyl)-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 C117-0155
5-(4-chlorophenyl)-2-(ethylsulfanyl)-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

C117-0155

Molecular Formula

C21H22ClN3O2S (C21 H22 ClN3 O2 S)

Compound Name

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

IUPAC name

5-(4-chlorophenyl)-2-(ethylsulfanyl)-88-dimethyl-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CCSC(N1)=NC(NC(CC(C)(C)C2)=C(C3c(cc4)ccc4Cl)C2=O)=C3C1=O

InChI

InChI=1S/C21H22ClN3O2S/c1-4-28-20-24-18-17(19(27)25-20)15(11-5-7-12(22)8-6-11)16-13(23-18)9-21(2,3)10-14(16)26/h5-8,15H,4,9-10H2,1-3H3,(H2,23,24,25,27)/t15-/m0/s1

InChI Key

AURFPNKMHBPWOS-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD04457342

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.94

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.814

Distribution Coefficient, logD

1.739

Water Solubility, LogSw

-4.82

Polar Surface Area

57.622

Acid Dissociation Constant (pKa)

5.33

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

References: we are preparing a list of scientific research reports with C117-0155 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0155
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0155
  • 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 C117-0155 available by request