D040-0003 Screening compound: 1-[3-acetyl-8,9-dimethyl-1-(4-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethan-1-one

D040-0003 Screening compound: 1-[3-acetyl-8,9-dimethyl-1-(4-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethan-1-one
D040-0003 Screening compound: 1-[3-acetyl-8,9-dimethyl-1-(4-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D040-0003
1-[3-acetyl-8,9-dimethyl-1-(4-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethan-1-one

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

D040-0003

Molecular Formula

C17H19N3O2S2 (C17 H19 N3 O2 S2)

Compound Name

1-[3-acetyl-8,9-dimethyl-1-(4-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethan-1-one

IUPAC name

1-[3-acetyl-89-dimethyl-1-(4-methylphenyl)-46-dithia-129-triazaspiro[4.4]nona-27-dien-7-yl]ethan-1-one

SMILES

CC(C(S1)=C(C)N(C)C11SC(C(C)=O)=NN1c1ccc(C)cc1)=O

InChI

InChI=1S/C17H19N3O2S2/c1-10-6-8-14(9-7-10)20-17(24-16(18-20)13(4)22)19(5)11(2)15(23-17)12(3)21/h6-9H,1-5H3/t17-/m0/s1

InChI Key

RMGFECJSHLGYSP-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD04222835

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.183

Distribution Coefficient, logD

3.183

Water Solubility, LogSw

-3.26

Polar Surface Area

43.758

Acid Dissociation Constant (pKa)

24.20

Base Dissociation Constant (pKb)

-1.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

References: we are preparing a list of scientific research reports with D040-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D040-0003?
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What is the minimum amount of D040-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D040-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D040-0003
  • 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 D040-0003 available by request