[(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid

C17H18BFN2O4S — CID 140880229

IUPAC[(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccsc1)B(O)O)c1ccccc1F
InChIInChI=1S/C17H18BFN2O4S/c1-2-17(23)21(14-6-4-3-5-13(14)19)10-16(22)20-15(18(24)25)9-12-7-8-26-11-12/h2-8,11,15,24-25H,1,9-10H2,(H,20,22)/t15-/m0/s1
InChIKeyDRXNJRXFONFFRC-HNNXBMFYSA-N
MW376.22 g/mol
LogP1.15
Rot. Bonds8

About [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid

[(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid (PubChem CID 140880229) has the molecular formula C17H18BFN2O4S and a molecular weight of 376.22 g/mol. Its IUPAC name is [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
PubChem CID140880229
Molecular FormulaC17H18BFN2O4S
Molecular Weight376.22 g/mol
Exact Mass376.11
IUPAC Name[(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid
SMILESC=CC(=O)N(CC(=O)N[C@@H](Cc1ccsc1)B(O)O)c1ccccc1F
InChIInChI=1S/C17H18BFN2O4S/c1-2-17(23)21(14-6-4-3-5-13(14)19)10-16(22)20-15(18(24)25)9-12-7-8-26-11-12/h2-8,11,15,24-25H,1,9-10H2,(H,20,22)/t15-/m0/s1
InChIKeyDRXNJRXFONFFRC-HNNXBMFYSA-N
XLogP1.15
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid (CID 140880229) is [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid is C=CC(=O)N(CC(=O)N[C@@H](Cc1ccsc1)B(O)O)c1ccccc1F.
What is the InChIKey of [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
The InChIKey is DRXNJRXFONFFRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18BFN2O4S/c1-2-17(23)21(14-6-4-3-5-13(14)19)10-16(22)20-15(18(24)25)9-12-7-8-26-11-12/h2-8,11,15,24-25H,1,9-10H2,(H,20,22)/t15-/m0/s1.
What are the key properties of [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid?
[(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid has a molecular weight of 376.22 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-(2-fluoro-N-prop-2-enoylanilino)acetyl]amino]-2-thiophen-3-ylethyl]boronic acid is sourced from PubChem (CID 140880229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).