4489-9114 Screening compound: (5E)-5-{[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

4489-9114 Screening compound: (5E)-5-{[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
4489-9114 Screening compound: (5E)-5-{[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4489-9114
(5E)-5-{[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(3,4-dimethylphenyl)-3-phenyl-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

4489-9114

Molecular Formula

C31H26N4O4S (C31 H26 N4 O4 S)

Compound Name

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

IUPAC name

(5E)-5-{[25-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-(34-dimethylphenyl)-3-phenyl-2-sulfanylidene-13-diazinane-46-dione

SMILES

Cc1cc(/C=C(\C(N(c2ccccc2)C(N2c3cc(C)c(C)cc3)=S)=O)/C2=O)c(C)n1-c(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C31H26N4O4S/c1-19-10-11-27(16-20(19)2)34-30(37)28(29(36)33(31(34)40)24-8-6-5-7-9-24)18-23-17-21(3)32(22(23)4)25-12-14-26(15-13-25)35(38)39/h5-18H,1-4H3

InChI Key

CVXUXIUJXBAOOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01126024

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.631

Distribution Coefficient, logD

5.631

Water Solubility, LogSw

-5.46

Polar Surface Area

66.567

Acid Dissociation Constant (pKa)

28.43

Base Dissociation Constant (pKb)

-4.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.90

References: we are preparing a list of scientific research reports with 4489-9114 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-9114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-9114
  • 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 4489-9114 available by request