3288-0126 Screening compound: ethyl 2-(2,5-dimethyl-3-{[(5Z)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of ChemDiv screening compound 3288-0126
ethyl 2-(2,5-dimethyl-3-{[(5Z)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-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
3288-0126
Molecular Formula
C28H27N3O5S (C28 H27 N3 O5 S)
Compound Name
ethyl 2-(2,5-dimethyl-3-{[(5Z)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
IUPAC name
ethyl 2-(25-dimethyl-3-{[(5Z)-246-trioxo-1-phenyl-13-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)-4567-tetrahydro-1-benzothiophene-3-carboxylate
SMILES
CCOC(c1c(-n2c(C)c(/C=C(/C(NC(N3c4ccccc4)=O)=O)\C3=O)cc2C)sc2c1CCCC2)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
517.61
Hydrogen Bond Acceptors Count
9.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
4.317
Distribution Coefficient, logD
4.237
Water Solubility, LogSw
-4.42
Polar Surface Area
77.799
Acid Dissociation Constant (pKa)
8.09
Base Dissociation Constant (pKb)
-3.55
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
28.60
References: we are preparing a list of scientific research reports with 3288-0126 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.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)