4299-0385 Screening compound: 2-(3-{[(5Z)-1-(3-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

4299-0385 Screening compound: 2-(3-{[(5Z)-1-(3-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
4299-0385 Screening compound: 2-(3-{[(5Z)-1-(3-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4299-0385
2-(3-{[(5Z)-1-(3-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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

4299-0385

Molecular Formula

C28H26N4O4S (C28 H26 N4 O4 S)

Compound Name

2-(3-{[(5Z)-1-(3-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

IUPAC name

2-(3-{[(5Z)-1-(3-ethoxyphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-25-dimethyl-1H-pyrrol-1-yl)-4567-tetrahydro-1-benzothiophene-3-carbonitrile

SMILES

CCOc1cccc(N(C(/C(/C(N2)=O)=C\c(cc3C)c(C)n3-c(sc3c4CCCC3)c4C#N)=O)C2=O)c1

InChI

InChI=1S/C28H26N4O4S/c1-4-36-20-9-7-8-19(14-20)32-26(34)22(25(33)30-28(32)35)13-18-12-16(2)31(17(18)3)27-23(15-29)21-10-5-6-11-24(21)37-27/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,30,33,35)

InChI Key

RQVKLOFNNKOMDR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02628947

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.528

Distribution Coefficient, logD

4.486

Water Solubility, LogSw

-4.43

Polar Surface Area

81.225

Acid Dissociation Constant (pKa)

8.40

Base Dissociation Constant (pKb)

-4.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 4299-0385 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4299-0385?
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What is the minimum amount of 4299-0385 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4299-0385
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4299-0385
  • 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 4299-0385 available by request