3931-1663 Screening compound: 3,4-dimethyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
Chemical Structure Depiction of ChemDiv screening compound 3931-1663
3,4-dimethyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-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
3931-1663
Molecular Formula
C24H24N2O7S (C24 H24 N2 O7 S)
Compound Name
3,4-dimethyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
IUPAC name
34-dimethyl 2-[(2E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamido]-4H5H6H-cyclopenta[b]thiophene-34-dicarboxylate
SMILES
CCOc(ccc(/C=C(/C(Nc1c(C(OC)=O)c(C(CC2)C(OC)=O)c2s1)=O)\C#N)c1)c1OC
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
484.53
Hydrogen Bond Acceptors Count
11.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
12.00
Number of Nitrogen and Oxygen Atoms
9
Partition Coefficient, logP
3.439
Distribution Coefficient, logD
-0.975
Water Solubility, LogSw
-3.98
Polar Surface Area
97.655
Acid Dissociation Constant (pKa)
2.99
Base Dissociation Constant (pKb)
-5.95
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
33.30
3931-1663 in Drug Discovery
Included in Screening Libraries
Antimitotic Tubulin Library (17355 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Human Receptors Annotated Library (5376 compounds)
Human Transcription Factors Annotated Library (5098 compounds)
KRAS-Targeted Library (16000 compounds)
Selective Target Activity Profiling Library (14702 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
Covalent Inhibitors Library (7986 compounds)
?ysteine Targeted Covalent Library (39471 compounds)
Included in 1.7M Stock Database
- Cancer
- Digestive system
- Respiratory tract
- Otorhinolaryngologic
- Male
- Female
- Hemic and lymphatic
- Skin
- Cancer
- Digestive system
- Respiratory tract
- Otorhinolaryngologic
- Kinases
- Cyclic compounds
- 3D
- Fragments
References: we are preparing a list of scientific research reports with 3931-1663 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)