D040-0008 Screening compound: 1-[3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethan-1-one

D040-0008 Screening compound: 1-[3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-dien-7-yl]ethan-1-one
D040-0008 Screening compound: 1-[3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-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 D040-0008
1-[3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-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

D040-0008

Molecular Formula

C16H16N4O4S2 (C16 H16 N4 O4 S2)

Compound Name

1-[3-acetyl-8,9-dimethyl-1-(3-nitrophenyl)-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-(3-nitrophenyl)-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)=NN1c1cc([N+]([O-])=O)ccc1)=O

InChI

InChI=1S/C16H16N4O4S2/c1-9-14(10(2)21)25-16(18(9)4)19(17-15(26-16)11(3)22)12-6-5-7-13(8-12)20(23)24/h5-8H,1-4H3/t16-/m0/s1

InChI Key

XUPWFAFQSQQBHW-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04222845

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.46

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.640

Distribution Coefficient, logD

2.640

Water Solubility, LogSw

-2.89

Polar Surface Area

77.140

Acid Dissociation Constant (pKa)

24.20

Base Dissociation Constant (pKb)

-4.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

D040-0008 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D040-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D040-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D040-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D040-0008
  • 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 D040-0008 available by request