3288-0066 Screening compound: (5Z)-5-[(2,5-dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

3288-0066 Screening compound: (5Z)-5-[(2,5-dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
3288-0066 Screening compound: (5Z)-5-[(2,5-dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3288-0066
(5Z)-5-[(2,5-dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-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

3288-0066

Molecular Formula

C30H24N4O4S2 (C30 H24 N4 O4 S2)

Compound Name

(5Z)-5-[(2,5-dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5Z)-5-[(25-dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

Cc1cc(/C=C(/C(NC(N2c3ccc(C)cc3)=S)=O)\C2=O)c(C)n1-c(cc1)ccc1Sc(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C30H24N4O4S2/c1-18-4-6-23(7-5-18)33-29(36)27(28(35)31-30(33)39)17-21-16-19(2)32(20(21)3)22-8-12-25(13-9-22)40-26-14-10-24(11-15-26)34(37)38/h4-17H,1-3H3,(H,31,35,39)

InChI Key

KTTMMQKIDDOMPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111932

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

568.68

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.159

Distribution Coefficient, logD

6.053

Water Solubility, LogSw

-5.45

Polar Surface Area

76.003

Acid Dissociation Constant (pKa)

7.96

Base Dissociation Constant (pKb)

-2.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

3288-0066 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3288-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3288-0066?
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What is the minimum amount of 3288-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3288-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3288-0066
  • 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 3288-0066 available by request