D040-0033 Screening compound: methyl 3-acetyl-1-(4-chlorophenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate

D040-0033 Screening compound: methyl 3-acetyl-1-(4-chlorophenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate
D040-0033 Screening compound: methyl 3-acetyl-1-(4-chlorophenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D040-0033
methyl 3-acetyl-1-(4-chlorophenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate

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

D040-0033

Molecular Formula

C16H16ClN3O3S2 (C16 H16 ClN3 O3 S2)

Compound Name

methyl 3-acetyl-1-(4-chlorophenyl)-8,9-dimethyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-7-carboxylate

IUPAC name

methyl 3-acetyl-1-(4-chlorophenyl)-89-dimethyl-46-dithia-129-triazaspiro[4.4]nona-27-diene-7-carboxylate

SMILES

CC(C(SC12SC(C(OC)=O)=C(C)N2C)=NN1c(cc1)ccc1Cl)=O

InChI

InChI=1S/C16H16ClN3O3S2/c1-9-13(15(22)23-4)24-16(19(9)3)20(18-14(25-16)10(2)21)12-7-5-11(17)6-8-12/h5-8H,1-4H3/t16-/m0/s1

InChI Key

HHWHKTLFPHNSGZ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04222881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.91

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.534

Distribution Coefficient, logD

3.534

Water Solubility, LogSw

-3.93

Polar Surface Area

51.105

Acid Dissociation Constant (pKa)

25.37

Base Dissociation Constant (pKb)

-3.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

References: we are preparing a list of scientific research reports with D040-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D040-0033?
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What is the minimum amount of D040-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D040-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D040-0033
  • 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 D040-0033 available by request