C071-0552 Screening compound: 2-ethyl 4-methyl 5-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2,4-dicarboxylate
Chemical Structure Depiction of ChemDiv screening compound C071-0552
2-ethyl 4-methyl 5-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2,4-dicarboxylate
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
C071-0552
Molecular Formula
C27H28F3N3O9S2 (C27 H28 F3 N3 O9 S2)
Compound Name
2-ethyl 4-methyl 5-(4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-2,4-dicarboxylate
IUPAC name
2-ethyl 4-methyl 5-(4-{[4-(34-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}butanamido)-3-methylthiophene-24-dicarboxylate
SMILES
CCOC(c1c(C)c(C(OC)=O)c(NC(CCCS(c2nc(-c(cc3)cc(OC)c3OC)cc(C(F)(F)F)n2)(=O)=O)=O)s1)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
659.66
Hydrogen Bond Acceptors Count
16.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
16.00
Number of Nitrogen and Oxygen Atoms
12
Partition Coefficient, logP
3.757
Distribution Coefficient, logD
0.797
Water Solubility, LogSw
-4.26
Polar Surface Area
126.985
Acid Dissociation Constant (pKa)
4.44
Base Dissociation Constant (pKb)
-2.62
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
37.00
C071-0552 in Drug Discovery
Included in Screening Libraries
?ysteine Targeted Covalent Library (39471 compounds)
Histone Deacetylases (HDAC) Targeted Library (9760 compounds)
Included in 1.7M Stock Database
- Cancer
- Nervous system
- Hemic and lymphatic
- Endocrine
- Immune system
- Epigenetic
References: we are preparing a list of scientific research reports with C071-0552 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)