ethyl 4-phenyl-2-(prop-2-enoylamino)thiophene-3-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI005185
- Name
- ethyl 4-phenyl-2-(prop-2-enoylamino)thiophene-3-carboxylate
- Molecular Formula
- C16H15NO3S
- Molecular Weight
- 301.0772643 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-phenyl-2-(prop-2-enoylamino)thiophene-3-carboxylate
- InChI
- InChI=1S/C16H15NO3S/c1-3-13(18)17-15-14(16(19)20-4-2)12(10-21-15)11-8-6-5-7-9-11/h3,5-10H,1,4H2,2H3,(H,17,18)
- InChI Key
- DGNUTXYYIDBLRV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
301.0772643 g/mol
Computed by RDKit
- logP
-
3.408
Computed by ALOGPS
- logS
-
-5.598
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
55.4 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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