D040-0078 Screening compound: 3,7-diethyl 8,9-dimethyl-1-(3-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate

D040-0078 Screening compound: 3,7-diethyl 8,9-dimethyl-1-(3-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate
D040-0078 Screening compound: 3,7-diethyl 8,9-dimethyl-1-(3-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D040-0078
3,7-diethyl 8,9-dimethyl-1-(3-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate

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

D040-0078

Molecular Formula

C19H23N3O4S2 (C19 H23 N3 O4 S2)

Compound Name

3,7-diethyl 8,9-dimethyl-1-(3-methylphenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate

IUPAC name

37-diethyl 89-dimethyl-1-(3-methylphenyl)-46-dithia-129-triazaspiro[4.4]nona-27-diene-37-dicarboxylate

SMILES

CCOC(C(S1)=C(C)N(C)C11SC(C(OCC)=O)=NN1c1cc(C)ccc1)=O

InChI

InChI=1S/C19H23N3O4S2/c1-6-25-17(23)15-13(4)21(5)19(27-15)22(14-10-8-9-12(3)11-14)20-16(28-19)18(24)26-7-2/h8-11H,6-7H2,1-5H3/t19-/m0/s1

InChI Key

KEHUJYDJCUWWFM-IBGZPJMESA-N

MDL Number (MFCD)

MFCD04222950

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.466

Distribution Coefficient, logD

4.466

Water Solubility, LogSw

-4.30

Polar Surface Area

57.612

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-1.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

References: we are preparing a list of scientific research reports with D040-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D040-0078?
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What is the minimum amount of D040-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D040-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D040-0078
  • 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 D040-0078 available by request