ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate

C21H25NO3S — CID 168912093

IUPACethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate
SMILESCCOC(=O)C(/C=C/C(C)(C)C)NC(=O)c1cccc(-c2cccs2)c1
InChIInChI=1S/C21H25NO3S/c1-5-25-20(24)17(11-12-21(2,3)4)22-19(23)16-9-6-8-15(14-16)18-10-7-13-26-18/h6-14,17H,5H2,1-4H3,(H,22,23)/b12-11+
InChIKeyUFRQQCRPWRMROF-VAWYXSNFSA-N
MW371.50 g/mol
LogP4.68
Rot. Bonds6

About ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate

ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate (PubChem CID 168912093) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate
PubChem CID168912093
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Nameethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate
SMILESCCOC(=O)C(/C=C/C(C)(C)C)NC(=O)c1cccc(-c2cccs2)c1
InChIInChI=1S/C21H25NO3S/c1-5-25-20(24)17(11-12-21(2,3)4)22-19(23)16-9-6-8-15(14-16)18-10-7-13-26-18/h6-14,17H,5H2,1-4H3,(H,22,23)/b12-11+
InChIKeyUFRQQCRPWRMROF-VAWYXSNFSA-N
XLogP4.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate
CID 175584374
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate
CID 175584262
ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate
CID 175584223
ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate
CID 168911924
ethyl (3S)-3-amino-3-(3-thiophen-2-ylphenyl)propanoate
CID 140935860
N-(4-bromophenyl)-3-thiophen-2-ylbenzamide
CID 4862004
2-oxo-2-(3-thiophen-2-ylphenyl)acetaldehyde
CID 175780722
ethyl thiophene-2-carboxylate;2-phenylthiophene
CID 173392308
ethyl 2-amino-3-(4-thiophen-2-ylphenyl)propanoate;hydrochloride
CID 174360592
CID 16665162
CID 16665162
3-methyl-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 9051719

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate?
The IUPAC name of ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate (CID 168912093) is ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate.
What is the SMILES notation for ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate?
The canonical SMILES for ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate is CCOC(=O)C(/C=C/C(C)(C)C)NC(=O)c1cccc(-c2cccs2)c1.
What is the InChIKey of ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate?
The InChIKey is UFRQQCRPWRMROF-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-5-25-20(24)17(11-12-21(2,3)4)22-19(23)16-9-6-8-15(14-16)18-10-7-13-26-18/h6-14,17H,5H2,1-4H3,(H,22,23)/b12-11+.
What are the key properties of ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate?
ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate has a molecular weight of 371.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate is sourced from PubChem (CID 168912093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).